1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide

C16H22N6O — CID 119445625

IUPAC1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCN3CCNCC3)nn2)cc1
InChIInChI=1S/C16H22N6O/c1-13-2-4-14(5-3-13)22-12-15(19-20-22)16(23)18-8-11-21-9-6-17-7-10-21/h2-5,12,17H,6-11H2,1H3,(H,18,23)
InChIKeyJWTSLZINXXWYDA-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.21
Rot. Bonds5

About 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide

1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide (PubChem CID 119445625) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
PubChem CID119445625
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCN3CCNCC3)nn2)cc1
InChIInChI=1S/C16H22N6O/c1-13-2-4-14(5-3-13)22-12-15(19-20-22)16(23)18-8-11-21-9-6-17-7-10-21/h2-5,12,17H,6-11H2,1H3,(H,18,23)
InChIKeyJWTSLZINXXWYDA-UHFFFAOYSA-N
XLogP0.21
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 120811577
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
1-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]triazole-4-carboxamide
CID 86991612
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
1-(4-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
CID 86991505
1-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 86830436
1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
CID 86985740
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 38957071
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119260061
1-(4-chlorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447036
2-(4-methylphenyl)-3-oxo-N-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119448604

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide (CID 119445625) is 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NCCN3CCNCC3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is JWTSLZINXXWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-13-2-4-14(5-3-13)22-12-15(19-20-22)16(23)18-8-11-21-9-6-17-7-10-21/h2-5,12,17H,6-11H2,1H3,(H,18,23).
What are the key properties of 1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
1-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 0.21, 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-(2-piperazin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 119445625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).