ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5126971

Cc1ccc(cc1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5126971

Name [?]:

2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N5O4S/c1-17-8-14-22(15-9-17)34-16-23-27-28-25(29(23)20-6-4-3-5-7-20)35-18(2)24(31)26-19-10-12-21(13-11-19)30(32)33/h3-15,18H,16H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,23,18,17,19,16,20,3,7,28,32,29,31,4,6,9,2,22,27,15,30,5,10,24,13,26,11,12,14,33,25,34,35,8,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:30.5/rA:35cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.00849
Area:	748.581
Solvation:	-9.70603
Coulombic:	-53.3409

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.547
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.28
LogP (Chemaxon):	5.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value