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Chemical ID: 6443431

CCn1c(nnc1SCC(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6443431

Name [?]:

2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H18N4O3S/c1-3-22-18(15-8-10-16(11-9-15)23(25)26)20-21-19(22)27-12-17(24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,14,16,13,17,20,24,21,23,9,15,12,19,22,10,4,7,5,6,3,25,11,26,27,8/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:23.5/rA:27nCCNCNNCSCCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	7.0492
Area:	612.871
Solvation:	-8.27258
Coulombic:	-33.2347

Bond Count [?]

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

Chemical Properties

Molecular Weight:	382.437
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.75
LogP (Chemaxon):	4.04

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