N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C16H21N5O5 — CID 55523547

IUPACN,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOCCN(CCOC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H21N5O5/c1-12-15(16(22)19(7-9-25-2)8-10-26-3)17-18-20(12)13-5-4-6-14(11-13)21(23)24/h4-6,11H,7-10H2,1-3H3
InChIKeyTWXDAYCCBLSXSZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.22
Rot. Bonds9

About N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55523547) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55523547
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC NameN,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOCCN(CCOC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H21N5O5/c1-12-15(16(22)19(7-9-25-2)8-10-26-3)17-18-20(12)13-5-4-6-14(11-13)21(23)24/h4-6,11H,7-10H2,1-3H3
InChIKeyTWXDAYCCBLSXSZ-UHFFFAOYSA-N
XLogP1.22
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
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-[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
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 32762554
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55523547) is N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is COCCN(CCOC)C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is TWXDAYCCBLSXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-12-15(16(22)19(7-9-25-2)8-10-26-3)17-18-20(12)13-5-4-6-14(11-13)21(23)24/h4-6,11H,7-10H2,1-3H3.
What are the key properties of N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55523547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).