2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile

C15H17N5 — CID 53192758

IUPAC2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(c2nncn2-c2ccccc2)C1
InChIInChI=1S/C15H17N5/c16-8-10-19-9-4-5-13(11-19)15-18-17-12-20(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,9-11H2
InChIKeyHLDKIBZGKBETIE-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.97
Rot. Bonds3

About 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile

2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile (PubChem CID 53192758) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
PubChem CID53192758
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(c2nncn2-c2ccccc2)C1
InChIInChI=1S/C15H17N5/c16-8-10-19-9-4-5-13(11-19)15-18-17-12-20(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,9-11H2
InChIKeyHLDKIBZGKBETIE-UHFFFAOYSA-N
XLogP1.97
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile (CID 53192758) is 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile is N#CCN1CCCC(c2nncn2-c2ccccc2)C1.
What is the InChIKey of 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The InChIKey is HLDKIBZGKBETIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c16-8-10-19-9-4-5-13(11-19)15-18-17-12-20(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,9-11H2.
What are the key properties of 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile has a molecular weight of 267.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 53192758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).