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Chemical ID: 5683753
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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