N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

C16H23ClN6O3 — CID 119642537

IUPACN-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.Cl
InChIInChI=1S/C16H22N6O3.ClH/c1-4-16(17,5-2)10-18-15(23)14-11(3)21(20-19-14)12-7-6-8-13(9-12)22(24)25;/h6-9H,4-5,10,17H2,1-3H3,(H,18,23);1H
InChIKeyMVJWDUATSKMGJI-UHFFFAOYSA-N
MW382.85 g/mol
LogP2.15
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119642537) has the molecular formula C16H23ClN6O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119642537
Molecular FormulaC16H23ClN6O3
Molecular Weight382.85 g/mol
Exact Mass382.15
IUPAC NameN-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.Cl
InChIInChI=1S/C16H22N6O3.ClH/c1-4-16(17,5-2)10-18-15(23)14-11(3)21(20-19-14)12-7-6-8-13(9-12)22(24)25;/h6-9H,4-5,10,17H2,1-3H3,(H,18,23);1H
InChIKeyMVJWDUATSKMGJI-UHFFFAOYSA-N
XLogP2.15
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.15
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-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119599415
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (CID 119642537) is N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is CCC(N)(CC)CNC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is MVJWDUATSKMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3.ClH/c1-4-16(17,5-2)10-18-15(23)14-11(3)21(20-19-14)12-7-6-8-13(9-12)22(24)25;/h6-9H,4-5,10,17H2,1-3H3,(H,18,23);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119642537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).