Chemical ID: 7454011

Cn1c(nnc1SCC(=O)c2cccc(c2)N(=O)=O)c3ccccc3
Chemical ID:
7454011
Name [?]:
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2cccc(c2)N(=O)=O)c3ccccc3
InChi [?]:
InChI=1/C17H14N4O3S/c1-20-16(12-6-3-2-4-7-12)18-19-17(20)25-11-15(22)13-8-5-9-14(10-13)21(23)24/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,13,21,25,12,14,16,8,20,11,15,9,3,6,4,5,2,17,10,18,19,7/E:(3,4)(6,7)(23,24)/CRV:21.5/rA:25nCNCNNCSCCOCCCCCCNOOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;d17;s3;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N4O3S
All Atoms:39
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.39387
Area:565.994
Solvation:-8.75597
Coulombic:-32.5599
Bond Count [?]
All:27
Single:16
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.384
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.01
LogP (Chemaxon):3.23

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Descriptor Annotations

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