1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C17H28N4O — CID 141078967

IUPAC1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C17H28N4O/c1-2-16(22)20-10-8-17(9-11-20,12-21-14-18-13-19-21)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3
InChIKeyLCOPQECINORQFT-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 141078967) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID141078967
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C17H28N4O/c1-2-16(22)20-10-8-17(9-11-20,12-21-14-18-13-19-21)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3
InChIKeyLCOPQECINORQFT-UHFFFAOYSA-N
XLogP2.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 141078967) is 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is LCOPQECINORQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-16(22)20-10-8-17(9-11-20,12-21-14-18-13-19-21)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3.
What are the key properties of 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 141078967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).