1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C23H18N4O3 — CID 118707326

IUPAC1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C1C=CC(=O)C(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)=C1
InChIInChI=1S/C23H18N4O3/c28-20-10-11-21(29)19(12-20)14-27-15-25-22(26-27)23(30)24-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,24,30)
InChIKeyXIHOJBZEOSOUNZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.51
Rot. Bonds6

About 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide

1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 118707326) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID118707326
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C1C=CC(=O)C(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)=C1
InChIInChI=1S/C23H18N4O3/c28-20-10-11-21(29)19(12-20)14-27-15-25-22(26-27)23(30)24-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,24,30)
InChIKeyXIHOJBZEOSOUNZ-UHFFFAOYSA-N
XLogP2.51
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

US10947226, Example 1
CID 139368143
1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
CID 166981642
1-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
CID 166981661
N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide
CID 166981807
N-[[1-(2-oxopropyl)tetrazol-5-yl]methyl]-4-phenylbenzamide
CID 44448577
N-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 118705753
N-[1-oxo-1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-phenylbenzamide
CID 155538556
1H-1,2,4-triazol-3-yl-N-[(4-phenylphenyl)ethyl]carboxamide
CID 3653051
2-(3,4-dimethylbenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 71942227
N-[2-(3,5-difluorophenyl)ethyl]-2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetamide
CID 122133875
N-cyclohexyl-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 156514262
1-[(2-fluorophenyl)methyl]-N-(5-methyl-6-oxocyclohex-3-en-1-yl)-1,2,4-triazole-3-carboxamide
CID 175759082

Frequently Asked Questions

What is the IUPAC name of 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 118707326) is 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide is O=C1C=CC(=O)C(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)=C1.
What is the InChIKey of 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XIHOJBZEOSOUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-20-10-11-21(29)19(12-20)14-27-15-25-22(26-27)23(30)24-13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,15H,13-14H2,(H,24,30).
What are the key properties of 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118707326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).