N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide

C21H25N4O4P — CID 3827368

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1)OCC
InChIInChI=1S/C21H25N4O4P/c1-4-28-30(27,29-5-2)15-17-11-13-18(14-12-17)22-21(26)20-16(3)23-25(24-20)19-9-7-6-8-10-19/h6-14H,4-5,15H2,1-3H3,(H,22,26)
InChIKeySOFFTOAPMCAXEK-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.59
Rot. Bonds9

About N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide

N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 3827368) has the molecular formula C21H25N4O4P and a molecular weight of 428.43 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID3827368
Molecular FormulaC21H25N4O4P
Molecular Weight428.43 g/mol
Exact Mass428.16
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1)OCC
InChIInChI=1S/C21H25N4O4P/c1-4-28-30(27,29-5-2)15-17-11-13-18(14-12-17)22-21(26)20-16(3)23-25(24-20)19-9-7-6-8-10-19/h6-14H,4-5,15H2,1-3H3,(H,22,26)
InChIKeySOFFTOAPMCAXEK-UHFFFAOYSA-N
XLogP4.59
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
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5-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
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N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
4-[4-(diethoxyphosphorylmethyl)phenyl]-2-phenyltriazole
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N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
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2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 3827368) is N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide is CCOP(=O)(Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is SOFFTOAPMCAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O4P/c1-4-28-30(27,29-5-2)15-17-11-13-18(14-12-17)22-21(26)20-16(3)23-25(24-20)19-9-7-6-8-10-19/h6-14H,4-5,15H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 428.43 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3827368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).