2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C11H17N3OS — CID 42899221

IUPAC2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCC(C)n1cnnc1SC1CCCCC1=O
InChIInChI=1S/C11H17N3OS/c1-8(2)14-7-12-13-11(14)16-10-6-4-3-5-9(10)15/h7-8,10H,3-6H2,1-2H3
InChIKeyHWMJDZZHDFAHBK-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.46
Rot. Bonds3

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

2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 42899221) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID42899221
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCC(C)n1cnnc1SC1CCCCC1=O
InChIInChI=1S/C11H17N3OS/c1-8(2)14-7-12-13-11(14)16-10-6-4-3-5-9(10)15/h7-8,10H,3-6H2,1-2H3
InChIKeyHWMJDZZHDFAHBK-UHFFFAOYSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 42899221) is 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is CC(C)n1cnnc1SC1CCCCC1=O.
What is the InChIKey of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is HWMJDZZHDFAHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8(2)14-7-12-13-11(14)16-10-6-4-3-5-9(10)15/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 239.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 42899221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).