N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

C17H23ClN6O3 — CID 119591325

IUPACN-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1CCCCC1
InChIInChI=1S/C17H22N6O3.ClH/c18-10-15(12-5-2-1-3-6-12)19-17(24)16-11-22(21-20-16)13-7-4-8-14(9-13)23(25)26;/h4,7-9,11-12,15H,1-3,5-6,10,18H2,(H,19,24);1H
InChIKeyKPWNLAOKJSABTO-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.23
Rot. Bonds6

About N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119591325) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119591325
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC NameN-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1CCCCC1
InChIInChI=1S/C17H22N6O3.ClH/c18-10-15(12-5-2-1-3-6-12)19-17(24)16-11-22(21-20-16)13-7-4-8-14(9-13)23(25)26;/h4,7-9,11-12,15H,1-3,5-6,10,18H2,(H,19,24);1H
InChIKeyKPWNLAOKJSABTO-UHFFFAOYSA-N
XLogP2.23
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.23
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-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119589694
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
N-(2-amino-1-cyclohexylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119592024
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride (CID 119591325) is N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is Cl.NCC(NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is KPWNLAOKJSABTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.ClH/c18-10-15(12-5-2-1-3-6-12)19-17(24)16-11-22(21-20-16)13-7-4-8-14(9-13)23(25)26;/h4,7-9,11-12,15H,1-3,5-6,10,18H2,(H,19,24);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119591325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).