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

C14H23N3O — CID 70485970

IUPAC1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one
SMILESCCCC(=O)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C14H23N3O/c1-2-6-14(18)13(17-11-15-10-16-17)9-12-7-4-3-5-8-12/h10-13H,2-9H2,1H3
InChIKeyUGQJVDFHHPCXGH-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.16
Rot. Bonds6

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

1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one (PubChem CID 70485970) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one.

Molecular Properties

Compound Name1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one
PubChem CID70485970
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one
SMILESCCCC(=O)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C14H23N3O/c1-2-6-14(18)13(17-11-15-10-16-17)9-12-7-4-3-5-8-12/h10-13H,2-9H2,1H3
InChIKeyUGQJVDFHHPCXGH-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.16
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)hexan-3-one?
The IUPAC name of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one (CID 70485970) is 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one.
What is the SMILES notation for 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one?
The canonical SMILES for 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one is CCCC(=O)C(CC1CCCCC1)n1cncn1.
What is the InChIKey of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one?
The InChIKey is UGQJVDFHHPCXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-6-14(18)13(17-11-15-10-16-17)9-12-7-4-3-5-8-12/h10-13H,2-9H2,1H3.
What are the key properties of 1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one?
1-cyclohexyl-2-(1,2,4-triazol-1-yl)hexan-3-one has a molecular weight of 249.36 g/mol, XLogP of 3.16, 6 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)hexan-3-one is sourced from PubChem (CID 70485970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).