5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C16H21ClN6O3 — CID 119670814

IUPAC5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)c2nnn(C3CCNCC3)c2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H20N6O3.ClH/c1-10-3-4-12(9-14(10)22(24)25)18-16(23)15-11(2)21(20-19-15)13-5-7-17-8-6-13;/h3-4,9,13,17H,5-8H2,1-2H3,(H,18,23);1H
InChIKeyKMUFKVIPVNXDAX-UHFFFAOYSA-N
MW380.84 g/mol
LogP2.40
Rot. Bonds4

About 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119670814) has the molecular formula C16H21ClN6O3 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119670814
Molecular FormulaC16H21ClN6O3
Molecular Weight380.84 g/mol
Exact Mass380.14
IUPAC Name5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)c2nnn(C3CCNCC3)c2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H20N6O3.ClH/c1-10-3-4-12(9-14(10)22(24)25)18-16(23)15-11(2)21(20-19-15)13-5-7-17-8-6-13;/h3-4,9,13,17H,5-8H2,1-2H3,(H,18,23);1H
InChIKeyKMUFKVIPVNXDAX-UHFFFAOYSA-N
XLogP2.40
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119674362
N-(4-fluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670658
5-methyl-N-[4-methyl-3-(propan-2-ylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119780303
5-methyl-N-(3-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670413
5-methyl-N-(2-methyl-4-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119832832
N-(3,5-difluorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696872
5-methyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119818788
N-(3-bromophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119670376
N-(3-acetylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119673298
5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119692360
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119709833
N-(3-fluoro-4-methoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705669

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119670814) is 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1ccc(NC(=O)c2nnn(C3CCNCC3)c2C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is KMUFKVIPVNXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3.ClH/c1-10-3-4-12(9-14(10)22(24)25)18-16(23)15-11(2)21(20-19-15)13-5-7-17-8-6-13;/h3-4,9,13,17H,5-8H2,1-2H3,(H,18,23);1H.
What are the key properties of 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methyl-3-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119670814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).