1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H24FN3O2S — CID 102560774

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C2CCCC(C)C2)cc1F
InChIInChI=1S/C19H24FN3O2S/c1-12-5-4-6-15(9-12)23-13(2)21-22-19(23)26-11-17(24)14-7-8-18(25-3)16(20)10-14/h7-8,10,12,15H,4-6,9,11H2,1-3H3
InChIKeyZYHBMUANXCJPNW-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.46
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 102560774) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID102560774
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C2CCCC(C)C2)cc1F
InChIInChI=1S/C19H24FN3O2S/c1-12-5-4-6-15(9-12)23-13(2)21-22-19(23)26-11-17(24)14-7-8-18(25-3)16(20)10-14/h7-8,10,12,15H,4-6,9,11H2,1-3H3
InChIKeyZYHBMUANXCJPNW-UHFFFAOYSA-N
XLogP4.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-methyl-4-[(1R,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 99618192
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545967
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697
1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46814571
1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 18099029
1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099148
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 97245537

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 102560774) is 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(C)n2C2CCCC(C)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZYHBMUANXCJPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-12-5-4-6-15(9-12)23-13(2)21-22-19(23)26-11-17(24)14-7-8-18(25-3)16(20)10-14/h7-8,10,12,15H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-[[5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 102560774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).