Chemical ID: 5674953

Cn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc(cc3)N
Chemical ID:
5674953
Name [?]:
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)N(=O)=O)c3ccc(cc3)N
InChi [?]:
InChI=1/C17H15N5O3S/c1-21-16(12-2-6-13(18)7-3-12)19-20-17(21)26-10-15(23)11-4-8-14(9-5-11)22(24)25/h2-9H,10,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,25,12,16,22,24,13,15,8,11,20,23,14,9,3,6,26,4,5,2,17,10,18,19,7/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:22.5/rA:26nCNCNNCSCCOCCCCCCNOOCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;d17;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N5O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:5.71
Area:585.348
Solvation:-8.92369
Coulombic:-48.1413
Bond Count [?]
All:28
Single:17
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:369.399
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.19
LogP (Chemaxon):2.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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