N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C14H17N5O3 — CID 134002140

IUPACN,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H17N5O3/c1-4-17(5-2)14(20)13-10(3)18(16-15-13)11-7-6-8-12(9-11)19(21)22/h6-9H,4-5H2,1-3H3
InChIKeyYRZZJZVNABTMJP-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.97
Rot. Bonds5

About N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 134002140) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID134002140
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H17N5O3/c1-4-17(5-2)14(20)13-10(3)18(16-15-13)11-7-6-8-12(9-11)19(21)22/h6-9H,4-5H2,1-3H3
InChIKeyYRZZJZVNABTMJP-UHFFFAOYSA-N
XLogP1.97
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.97
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,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
CID 55972232
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119532069
N,5-dimethyl-1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119553182

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 134002140) is N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCN(CC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is YRZZJZVNABTMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-4-17(5-2)14(20)13-10(3)18(16-15-13)11-7-6-8-12(9-11)19(21)22/h6-9H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 134002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).