1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

C17H21F3N6O — CID 120811577

IUPAC1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)nn2)cc1
InChIInChI=1S/C17H21F3N6O/c1-12-2-4-13(5-3-12)26-11-14(23-24-26)16(27)22-10-15(17(18,19)20)25-8-6-21-7-9-25/h2-5,11,15,21H,6-10H2,1H3,(H,22,27)
InChIKeyPJXAYZGHSFDDEI-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.14
Rot. Bonds5

About 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (PubChem CID 120811577) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
PubChem CID120811577
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)nn2)cc1
InChIInChI=1S/C17H21F3N6O/c1-12-2-4-13(5-3-12)26-11-14(23-24-26)16(27)22-10-15(17(18,19)20)25-8-6-21-7-9-25/h2-5,11,15,21H,6-10H2,1H3,(H,22,27)
InChIKeyPJXAYZGHSFDDEI-UHFFFAOYSA-N
XLogP1.14
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445625
1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 120811194
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
CID 120813285
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120813048
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
2-methyl-2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812372
4-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide
CID 120810575
1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811165
2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811797

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (CID 120811577) is 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is PJXAYZGHSFDDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-12-2-4-13(5-3-12)26-11-14(23-24-26)16(27)22-10-15(17(18,19)20)25-8-6-21-7-9-25/h2-5,11,15,21H,6-10H2,1H3,(H,22,27).
What are the key properties of 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 120811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).