Chemical ID: 4236302

CSc1nnc(n1CC=C)c2cccc(c2)[N+](=O)[O-]
Chemical ID:
4236302
Name [?]:
4-allyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILES [?]:
CSc1nnc(n1CC=C)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N4O2S/c1-3-7-15-11(13-14-12(15)19-2)9-5-4-6-10(8-9)16(17)18/h3-6,8H,1,7H2,2H3
InChi Info:
AuxInfo=1/0/N:10,1,9,13,12,14,8,16,11,15,6,3,5,4,7,17,18,19,2/E:(17,18)/CRV:16.5/rA:19nCSCNNCNCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s6;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N4O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:4.6633
Area:449.401
Solvation:-6.57173
Coulombic:-26.4081
Bond Count [?]
All:20
Single:13
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:276.315
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.44
LogP (Chemaxon):3.23

Name Annotations

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Descriptor Annotations

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