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

C17H25ClN6O3 — CID 119599415

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)CC(C)C)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N6O3.ClH/c1-11(2)9-17(4,10-18)19-16(24)15-12(3)22(21-20-15)13-6-5-7-14(8-13)23(25)26;/h5-8,11H,9-10,18H2,1-4H3,(H,19,24);1H
InChIKeyGHDGAXIWNMFJNL-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.40
Rot. Bonds7

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

N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119599415) has the molecular formula C17H25ClN6O3 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119599415
Molecular FormulaC17H25ClN6O3
Molecular Weight396.88 g/mol
Exact Mass396.17
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)CC(C)C)nnn1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H24N6O3.ClH/c1-11(2)9-17(4,10-18)19-16(24)15-12(3)22(21-20-15)13-6-5-7-14(8-13)23(25)26;/h5-8,11H,9-10,18H2,1-4H3,(H,19,24);1H
InChIKeyGHDGAXIWNMFJNL-UHFFFAOYSA-N
XLogP2.40
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
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-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119597999
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
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-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (CID 119599415) is N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NC(C)(CN)CC(C)C)nnn1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is GHDGAXIWNMFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3.ClH/c1-11(2)9-17(4,10-18)19-16(24)15-12(3)22(21-20-15)13-6-5-7-14(8-13)23(25)26;/h5-8,11H,9-10,18H2,1-4H3,(H,19,24);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119599415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).