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Chemical ID: 4454521

Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4454521

Name [?]:

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

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H16ClN5O3S/c1-11-14(19)4-3-5-15(11)20-16(25)10-28-18-22-21-17(23(18)2)12-6-8-13(9-7-12)24(26)27/h3-9H,10H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,19,5,6,4,21,25,22,24,12,2,20,23,7,3,10,17,14,8,9,16,15,18,26,11,27,28,13/E:(6,7)(8,9)(26,27)/CRV:24.5/rA:28nCCCCCCCClNCOCSCNNCNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.37525
Area:	632.487
Solvation:	-8.43693
Coulombic:	-44.7736

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	417.87
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.15
LogP (Chemaxon):	3.59

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