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Chemical ID: 7314245
Chemical ID:
7314245
Name [?]:
1-(4-ethylphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILES [?]:
CCc1ccc(cc1)C(=O)C(C)Sc2nnc(n2c3ccc(cc3)C)C
InChi [?]:
InChI=1/C21H23N3OS/c1-5-17-8-10-18(11-9-17)20(25)15(3)26-21-23-22-16(4)24(21)19-12-6-14(2)7-13-19/h6-13,15H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,12,26,2,21,23,4,8,5,7,20,24,22,11,17,3,6,19,9,14,16,15,18,10,13/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCCCCCCCCOCCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3OS |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4356 |
Area: | 598.345 |
Solvation: | -2.52298 |
Coulombic: | -21.9678 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.6 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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