5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide

C24H21N5O4 — CID 55675132

IUPAC5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O4/c1-17-23(26-27-28(17)19-10-7-11-20(16-19)29(31)32)24(30)25-21-12-5-6-13-22(21)33-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,25,30)
InChIKeyHLFFTRUYENTLMS-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.36
Rot. Bonds8

About 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide (PubChem CID 55675132) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
PubChem CID55675132
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21N5O4/c1-17-23(26-27-28(17)19-10-7-11-20(16-19)29(31)32)24(30)25-21-12-5-6-13-22(21)33-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,25,30)
InChIKeyHLFFTRUYENTLMS-UHFFFAOYSA-N
XLogP4.36
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78891546
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
CID 55972232
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide (CID 55675132) is 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2OCCc2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is HLFFTRUYENTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-17-23(26-27-28(17)19-10-7-11-20(16-19)29(31)32)24(30)25-21-12-5-6-13-22(21)33-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,25,30).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 55675132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).