1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide

C16H18N6O — CID 86985740

IUPAC1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCCn3cccn3)nn2)cc1
InChIInChI=1S/C16H18N6O/c1-13-4-6-14(7-5-13)22-12-15(19-20-22)16(23)17-8-2-10-21-11-3-9-18-21/h3-7,9,11-12H,2,8,10H2,1H3,(H,17,23)
InChIKeyIVFHMJSJKVZRHC-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.59
Rot. Bonds6

About 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide

1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide (PubChem CID 86985740) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
PubChem CID86985740
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCCn3cccn3)nn2)cc1
InChIInChI=1S/C16H18N6O/c1-13-4-6-14(7-5-13)22-12-15(19-20-22)16(23)17-8-2-10-21-11-3-9-18-21/h3-7,9,11-12H,2,8,10H2,1H3,(H,17,23)
InChIKeyIVFHMJSJKVZRHC-UHFFFAOYSA-N
XLogP1.59
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
1-(4-methylphenyl)-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]triazole-4-carboxamide
CID 94811626
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide
CID 86991560
1-(4-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
CID 86991505
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
1-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 86830436
N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111429573
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
3-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19513164
1-(4-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]triazole-4-carboxamide
CID 39040917

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide (CID 86985740) is 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NCCCn3cccn3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is IVFHMJSJKVZRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-13-4-6-14(7-5-13)22-12-15(19-20-22)16(23)17-8-2-10-21-11-3-9-18-21/h3-7,9,11-12H,2,8,10H2,1H3,(H,17,23).
What are the key properties of 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 86985740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).