N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride

C16H23Cl2N5O — CID 119846737

IUPACN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCCCN1
InChIInChI=1S/C16H21N5O.2ClH/c22-16(15-7-3-4-8-18-15)19-9-13-5-1-2-6-14(13)10-21-12-17-11-20-21;;/h1-2,5-6,11-12,15,18H,3-4,7-10H2,(H,19,22);2*1H
InChIKeyXAFGRJLHQMHWKQ-UHFFFAOYSA-N
MW372.30 g/mol
LogP1.93
Rot. Bonds5

About N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride

N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride (PubChem CID 119846737) has the molecular formula C16H23Cl2N5O and a molecular weight of 372.30 g/mol. Its IUPAC name is N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
PubChem CID119846737
Molecular FormulaC16H23Cl2N5O
Molecular Weight372.30 g/mol
Exact Mass371.13
IUPAC NameN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCCCN1
InChIInChI=1S/C16H21N5O.2ClH/c22-16(15-7-3-4-8-18-15)19-9-13-5-1-2-6-14(13)10-21-12-17-11-20-21;;/h1-2,5-6,11-12,15,18H,3-4,7-10H2,(H,19,22);2*1H
InChIKeyXAFGRJLHQMHWKQ-UHFFFAOYSA-N
XLogP1.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119846811
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995
N-[[2-(hydroxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 126781786
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-2-carboxamide
CID 60944276
(2S)-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119739823
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
(2R)-N-(naphthalen-1-ylmethyl)piperidine-2-carboxamide
CID 103808745
(2R)-N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119848773
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119836618
3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119846731
cis-(1S,2R)-2-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95169645
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride (CID 119846737) is N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCCCN1.
What is the InChIKey of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride?
The InChIKey is XAFGRJLHQMHWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.2ClH/c22-16(15-7-3-4-8-18-15)19-9-13-5-1-2-6-14(13)10-21-12-17-11-20-21;;/h1-2,5-6,11-12,15,18H,3-4,7-10H2,(H,19,22);2*1H.
What are the key properties of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride?
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride has a molecular weight of 372.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119846737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).