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Chemical ID: 3933648
Chemical ID:
3933648
Name [?]:
2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)-ethanone
SMILES [?]:
CC(C)c1nnc(n1C)SCC(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C15H19N3O2S/c1-10(2)14-16-17-15(18(14)3)21-9-13(19)11-5-7-12(20-4)8-6-11/h5-8,10H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,9,21,15,19,16,18,11,2,14,17,12,4,7,5,6,8,13,20,10/E:(1,2)(5,6)(7,8)/rA:21nCCCCNNCNCSCCOCCCCCCOC/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1329 |
Area: | 521.268 |
Solvation: | -3.8988 |
Coulombic: | -27.0276 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 305.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.86 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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