(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide

C16H18N6O — CID 126434904

IUPAC(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide
SMILESN#C[C@@H]1CCCN(C(=O)NCc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H18N6O/c17-9-12-5-4-8-22(11-12)16(23)18-10-14-19-15(21-20-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8,10-11H2,(H,18,23)(H,19,20,21)/t12-/m0/s1
InChIKeySESSAQUSKTVKFQ-LBPRGKRZSA-N
MW310.36 g/mol
LogP1.92
Rot. Bonds3

About (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide

(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide (PubChem CID 126434904) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide
PubChem CID126434904
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide
SMILESN#C[C@@H]1CCCN(C(=O)NCc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H18N6O/c17-9-12-5-4-8-22(11-12)16(23)18-10-14-19-15(21-20-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8,10-11H2,(H,18,23)(H,19,20,21)/t12-/m0/s1
InChIKeySESSAQUSKTVKFQ-LBPRGKRZSA-N
XLogP1.92
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide (CID 126434904) is (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide is N#C[C@@H]1CCCN(C(=O)NCc2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide?
The InChIKey is SESSAQUSKTVKFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N6O/c17-9-12-5-4-8-22(11-12)16(23)18-10-14-19-15(21-20-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8,10-11H2,(H,18,23)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide?
(3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 126434904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).