1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol

C17H19ClN4O — CID 146123970

IUPAC1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol
SMILESOC1(Cn2ccnn2)CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O/c18-16-5-3-15(4-6-16)2-1-10-21-11-7-17(23,8-12-21)14-22-13-9-19-20-22/h3-6,9,13,23H,7-8,10-12,14H2
InChIKeyRVKOPOVPRUDRIG-UHFFFAOYSA-N
MW330.82 g/mol
LogP1.81
Rot. Bonds3

About 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol

1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol (PubChem CID 146123970) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol
PubChem CID146123970
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol
SMILESOC1(Cn2ccnn2)CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O/c18-16-5-3-15(4-6-16)2-1-10-21-11-7-17(23,8-12-21)14-22-13-9-19-20-22/h3-6,9,13,23H,7-8,10-12,14H2
InChIKeyRVKOPOVPRUDRIG-UHFFFAOYSA-N
XLogP1.81
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol (CID 146123970) is 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol is OC1(Cn2ccnn2)CCN(CC#Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol?
The InChIKey is RVKOPOVPRUDRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-16-5-3-15(4-6-16)2-1-10-21-11-7-17(23,8-12-21)14-22-13-9-19-20-22/h3-6,9,13,23H,7-8,10-12,14H2.
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol?
1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol has a molecular weight of 330.82 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-ynyl]-4-(triazol-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 146123970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).