N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C22H25N5O4 — CID 55797012

IUPACN-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCCCOc1ccc(CCNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C22H25N5O4/c1-3-4-14-31-20-10-8-17(9-11-20)12-13-23-22(28)21-16(2)26(25-24-21)18-6-5-7-19(15-18)27(29)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,23,28)
InChIKeyNVXNCLMTSVMPPS-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.64
Rot. Bonds10

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

N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55797012) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55797012
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCCCOc1ccc(CCNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C22H25N5O4/c1-3-4-14-31-20-10-8-17(9-11-20)12-13-23-22(28)21-16(2)26(25-24-21)18-6-5-7-19(15-18)27(29)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,23,28)
InChIKeyNVXNCLMTSVMPPS-UHFFFAOYSA-N
XLogP3.64
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55886933
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
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
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55797012) is N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCCCOc1ccc(CCNC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1.
What is the InChIKey of N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is NVXNCLMTSVMPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-3-4-14-31-20-10-8-17(9-11-20)12-13-23-22(28)21-16(2)26(25-24-21)18-6-5-7-19(15-18)27(29)30/h5-11,15H,3-4,12-14H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).