Chemical ID: 5677041

Cn1c(nnc1SCc2ccc(cc2)N(=O)=O)c3cccc(c3)N
Chemical ID:
5677041
Name [?]:
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)N(=O)=O)c3cccc(c3)N
InChi [?]:
InChI=1/C16H15N5O2S/c1-20-15(12-3-2-4-13(17)9-12)18-19-16(20)24-10-11-5-7-14(8-6-11)21(22)23/h2-9H,10,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,10,14,11,13,23,8,9,18,22,12,3,6,24,4,5,2,15,16,17,7/E:(5,6)(7,8)(22,23)/CRV:21.5/rA:24nCNCNNCSCCCCCCCNOOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;d15;s3;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15N5O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:6.46933
Area:551.495
Solvation:-7.31804
Coulombic:-42.4951
Bond Count [?]
All:26
Single:16
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:341.389
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.58
LogP (Chemaxon):3.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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