N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide

C17H23N5O — CID 162660202

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C17H23N5O/c1-3-21-10-4-5-15(21)11-18-17(23)16-12-22(20-19-16)14-8-6-13(2)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,23)
InChIKeyQMDUQAIJFWAUNH-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.79
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 162660202) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID162660202
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIInChI=1S/C17H23N5O/c1-3-21-10-4-5-15(21)11-18-17(23)16-12-22(20-19-16)14-8-6-13(2)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,23)
InChIKeyQMDUQAIJFWAUNH-UHFFFAOYSA-N
XLogP1.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide (CID 162660202) is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide is CCN1CCCC1CNC(=O)c1cn(-c2ccc(C)cc2)nn1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is QMDUQAIJFWAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-21-10-4-5-15(21)11-18-17(23)16-12-22(20-19-16)14-8-6-13(2)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,23).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 162660202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).