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Chemical ID: 4462839

CNC(=O)CSc1nnc(n1Cc2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4462839

Name [?]:

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

SMILES [?]:

CNC(=O)CSc1nnc(n1Cc2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17N5O3S/c1-19-16(24)12-27-18-21-20-17(14-7-9-15(10-8-14)23(25)26)22(18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,20,24,21,23,12,5,13,19,22,3,10,7,2,9,8,11,25,4,26,27,6/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:23.5/rA:27nCNCOCSCNNCNCCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s10;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.0749
Area:	593.064
Solvation:	-8.7517
Coulombic:	-45.6266

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	383.425
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.44
LogP (Chemaxon):	2.87

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

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

Chemical Mix	Source	External ID	Descriptor	Value