1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C13H21N3O — CID 70426665

IUPAC1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C13H21N3O/c1-2-13(17)12(16-10-14-9-15-16)8-11-6-4-3-5-7-11/h9-12H,2-8H2,1H3
InChIKeyLSFJVEDPEUALMW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.77
Rot. Bonds5

About 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one

1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 70426665) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID70426665
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCCC(=O)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C13H21N3O/c1-2-13(17)12(16-10-14-9-15-16)8-11-6-4-3-5-7-11/h9-12H,2-8H2,1H3
InChIKeyLSFJVEDPEUALMW-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 70426665) is 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CCC(=O)C(CC1CCCCC1)n1cncn1.
What is the InChIKey of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is LSFJVEDPEUALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-13(17)12(16-10-14-9-15-16)8-11-6-4-3-5-7-11/h9-12H,2-8H2,1H3.
What are the key properties of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 235.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 70426665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).