1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide

C21H22N6O — CID 25488403

IUPAC1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide
SMILESC[C@@H](CCn1cccn1)NC(=O)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C21H22N6O/c1-16(10-13-26-12-5-11-22-26)23-21(28)20-15-27(25-24-20)14-18-8-4-7-17-6-2-3-9-19(17)18/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyUOPNCJDLBKFLOC-INIZCTEOSA-N
MW374.45 g/mol
LogP2.88
Rot. Bonds7

About 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide

1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide (PubChem CID 25488403) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide
PubChem CID25488403
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide
SMILESC[C@@H](CCn1cccn1)NC(=O)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C21H22N6O/c1-16(10-13-26-12-5-11-22-26)23-21(28)20-15-27(25-24-20)14-18-8-4-7-17-6-2-3-9-19(17)18/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyUOPNCJDLBKFLOC-INIZCTEOSA-N
XLogP2.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(4-pyrazol-1-ylbutan-2-yl)triazole-4-carboxamide
CID 45211543
N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 25371189
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
CID 42215304
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]triazole-4-carboxamide
CID 42519718
1-[(2-chlorophenyl)methyl]-N-[(2R)-1-methoxypropan-2-yl]triazole-4-carboxamide
CID 42359128
ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
CID 95722583
N-[(1-hydroxycyclohexyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56881683
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 56836487
N-[[1-(dimethylamino)cyclohexyl]methyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42213389
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 45204441
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
2-phenyl-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 97198705

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide (CID 25488403) is 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide is C[C@@H](CCn1cccn1)NC(=O)c1cn(Cc2cccc3ccccc23)nn1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide?
The InChIKey is UOPNCJDLBKFLOC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O/c1-16(10-13-26-12-5-11-22-26)23-21(28)20-15-27(25-24-20)14-18-8-4-7-17-6-2-3-9-19(17)18/h2-9,11-12,15-16H,10,13-14H2,1H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide?
1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 25488403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).