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Chemical ID: 4502146

CC(c1nnc(n1C)SCc2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccc(cc3)Cl

Chemical ID:

4502146

Name [?]:

4-chloro-N-[1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CC(c1nnc(n1C)SCc2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H18ClN5O3S/c1-12(21-18(26)14-5-7-15(20)8-6-14)17-22-23-19(24(17)2)29-11-13-3-9-16(10-4-13)25(27)28/h3-10,12H,11H2,1-2H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,8,12,16,24,28,25,27,13,15,10,2,11,23,26,14,3,21,6,29,20,4,5,7,17,22,18,19,9/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:25.5/rA:29cCCCNNCNCSCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s2;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈ClN₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.07257
Area:	678.897
Solvation:	-7.89985
Coulombic:	-48.3261

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.897
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.59
LogP (Chemaxon):	3.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value