1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H26FN3OS — CID 9465141

IUPAC1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C24H26FN3OS/c1-16-8-7-10-18(14-16)23-26-27-24(28(23)21-13-6-3-9-17(21)2)30-15-22(29)19-11-4-5-12-20(19)25/h4-5,7-8,10-12,14,17,21H,3,6,9,13,15H2,1-2H3/t17-,21+/m1/s1
InChIKeyFPBLAXXYHNAJKA-UTKZUKDTSA-N
MW423.56 g/mol
LogP6.12
Rot. Bonds6

About 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 9465141) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID9465141
Molecular FormulaC24H26FN3OS
Molecular Weight423.56 g/mol
Exact Mass423.18
IUPAC Name1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C24H26FN3OS/c1-16-8-7-10-18(14-16)23-26-27-24(28(23)21-13-6-3-9-17(21)2)30-15-22(29)19-11-4-5-12-20(19)25/h4-5,7-8,10-12,14,17,21H,3,6,9,13,15H2,1-2H3/t17-,21+/m1/s1
InChIKeyFPBLAXXYHNAJKA-UTKZUKDTSA-N
XLogP6.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 25400885
1-(2-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33298554
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40898036
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4780657
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
2-[[4-(2-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409392
N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2084898
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2360523
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 9465141) is 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FPBLAXXYHNAJKA-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-16-8-7-10-18(14-16)23-26-27-24(28(23)21-13-6-3-9-17(21)2)30-15-22(29)19-11-4-5-12-20(19)25/h4-5,7-8,10-12,14,17,21H,3,6,9,13,15H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 423.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 9465141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).