N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide

C18H17N5O3 — CID 46546081

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H17N5O3/c1-13(14-7-6-10-16(11-14)23(25)26)21(2)18(24)17-12-22(20-19-17)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyOXTCAESGVZZORV-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.01
Rot. Bonds5

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide (PubChem CID 46546081) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
PubChem CID46546081
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H17N5O3/c1-13(14-7-6-10-16(11-14)23(25)26)21(2)18(24)17-12-22(20-19-17)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyOXTCAESGVZZORV-UHFFFAOYSA-N
XLogP3.01
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 39969957
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
CID 86929679
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 9076758

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide (CID 46546081) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is OXTCAESGVZZORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13(14-7-6-10-16(11-14)23(25)26)21(2)18(24)17-12-22(20-19-17)15-8-4-3-5-9-15/h3-13H,1-2H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46546081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).