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

C15H16FN3OS — CID 3882583

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCn1c(SC2CCCCC2=O)nnc1-c1ccccc1F
InChIInChI=1S/C15H16FN3OS/c1-19-14(10-6-2-3-7-11(10)16)17-18-15(19)21-13-9-5-4-8-12(13)20/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyJBFGWMOZDAJXAU-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.22
Rot. Bonds3

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 3882583) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID3882583
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCn1c(SC2CCCCC2=O)nnc1-c1ccccc1F
InChIInChI=1S/C15H16FN3OS/c1-19-14(10-6-2-3-7-11(10)16)17-18-15(19)21-13-9-5-4-8-12(13)20/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyJBFGWMOZDAJXAU-UHFFFAOYSA-N
XLogP3.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 3882583) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is Cn1c(SC2CCCCC2=O)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is JBFGWMOZDAJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-19-14(10-6-2-3-7-11(10)16)17-18-15(19)21-13-9-5-4-8-12(13)20/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 305.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 3882583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).