ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4509581

c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

4509581

Name [?]:

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)-ethanone

SMILES [?]:

c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H17ClN4O3S/c24-18-9-11-19(12-10-18)27-22(13-16-5-2-1-3-6-16)25-26-23(27)32-15-21(29)17-7-4-8-20(14-17)28(30)31/h1-12,14H,13,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,26,3,5,25,27,15,17,14,18,7,29,21,4,24,16,13,28,22,8,11,19,9,10,12,30,23,31,32,20/E:(2,3)(5,6)(9,10)(11,12)(30,31)/CRV:28.5/rA:32nCCCCCCCCNNCNCCCCCCClSCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇ClN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.2074
Area:	694.02
Solvation:	-9.14311
Coulombic:	-32.8072

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.925
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.89
LogP (Chemaxon):	5.0

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