ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3888037

Cc1cccc(c1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)N

Chemical ID:

3888037

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4ccc(cc4)N

InChi [?]:

InChI=1/C25H25N5O2S/c1-17-7-6-10-22(15-17)32-16-23-28-29-25(30(23)21-8-4-3-5-9-21)33-18(2)24(31)27-20-13-11-19(26)12-14-20/h3-15,18H,16,26H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,23,18,17,19,4,3,16,20,5,29,31,28,32,7,9,2,22,30,27,15,6,10,24,13,33,26,11,12,14,25,8,21/E:(4,5)(8,9)(11,12)(13,14)/rA:33cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₅O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2879
Area:	714.614
Solvation:	-4.57742
Coulombic:	-58.339

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.565
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	5.27
LogP (Chemaxon):	4.42

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