N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C16H22N6O3 — CID 119667499

IUPACN-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCCCC(CN)NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H22N6O3/c1-3-4-6-12(10-17)18-16(23)15-11(2)21(20-19-15)13-7-5-8-14(9-13)22(24)25/h5,7-9,12H,3-4,6,10,17H2,1-2H3,(H,18,23)
InChIKeyAZGHCAHBTHAFCM-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.73
Rot. Bonds8

About N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 119667499) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID119667499
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC NameN-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCCCC(CN)NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H22N6O3/c1-3-4-6-12(10-17)18-16(23)15-11(2)21(20-19-15)13-7-5-8-14(9-13)22(24)25/h5,7-9,12H,3-4,6,10,17H2,1-2H3,(H,18,23)
InChIKeyAZGHCAHBTHAFCM-UHFFFAOYSA-N
XLogP1.73
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.73
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-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119599415
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
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-quinolin-8-yltriazole-4-carboxamide;dihydrochloride
CID 119666236
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55672725

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 119667499) is N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCCCC(CN)NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is AZGHCAHBTHAFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-3-4-6-12(10-17)18-16(23)15-11(2)21(20-19-15)13-7-5-8-14(9-13)22(24)25/h5,7-9,12H,3-4,6,10,17H2,1-2H3,(H,18,23).
What are the key properties of N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 119667499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).