1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one

C13H14FN3OS — CID 63407454

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
SMILESCc1nnc(SCC(=O)Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H14FN3OS/c1-9-15-16-13(17(9)2)19-8-12(18)7-10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyWGPYXHBGGQOEGK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.17
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 63407454) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
PubChem CID63407454
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
SMILESCc1nnc(SCC(=O)Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H14FN3OS/c1-9-15-16-13(17(9)2)19-8-12(18)7-10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyWGPYXHBGGQOEGK-UHFFFAOYSA-N
XLogP2.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 60779168
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 63456783
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
1-(4-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070184

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one (CID 63407454) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one is Cc1nnc(SCC(=O)Cc2ccc(F)cc2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is WGPYXHBGGQOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-9-15-16-13(17(9)2)19-8-12(18)7-10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 63407454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).