Chemical ID: 3841590

Cc1ccc(cc1)C(=O)CSc2nnc(n2C)c3ccc(cc3)Cl
Chemical ID:
3841590
Name [?]:
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)C(=O)CSc2nnc(n2C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3OS/c1-12-3-5-13(6-4-12)16(23)11-24-18-21-20-17(22(18)2)14-7-9-15(19)10-8-14/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,3,7,4,6,19,23,20,22,10,2,5,18,21,8,15,12,24,14,13,16,9,11/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCOCSCNNCNCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16ClN3OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.6952
Area:576.58
Solvation:-2.71927
Coulombic:-22.803
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:357.858
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.18
LogP (Chemaxon):4.26

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