Chemical ID: 5683753

Cc1nnc(n1c2ccccc2)SC(C)C(=O)c3ccccc3
Chemical ID:
5683753
Name [?]:
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-propan-1-one
SMILES [?]:
Cc1nnc(n1c2ccccc2)SC(C)C(=O)c3ccccc3
InChi [?]:
InChI=1/C18H17N3OS/c1-13(17(22)15-9-5-3-6-10-15)23-18-20-19-14(2)21(18)16-11-7-4-8-12-16/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:15,1,21,10,20,22,9,11,19,23,8,12,14,2,18,7,16,5,3,4,6,17,13/E:(5,6)(7,8)(9,10)(11,12)/rA:23cCCNNCNCCCCCCSCCCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;s14;d16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:10.6467
Area:526.281
Solvation:-2.51035
Coulombic:-22.1067
Bond Count [?]
All:25
Single:16
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:323.413
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.26
LogP (Chemaxon):3.22

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Descriptor Annotations

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