1-trityl-1,2,4-triazole-3-carboxamide

C22H18N4O — CID 141176875

IUPAC1-trityl-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H18N4O/c23-20(27)21-24-16-26(25-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,23,27)
InChIKeyWRUIJSCASSJCNY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.22
Rot. Bonds5

About 1-trityl-1,2,4-triazole-3-carboxamide

1-trityl-1,2,4-triazole-3-carboxamide (PubChem CID 141176875) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-trityl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-trityl-1,2,4-triazole-3-carboxamide
PubChem CID141176875
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name1-trityl-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H18N4O/c23-20(27)21-24-16-26(25-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,23,27)
InChIKeyWRUIJSCASSJCNY-UHFFFAOYSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-trityl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-trityl-1,2,4-triazole-3-carboxamide (CID 141176875) is 1-trityl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-trityl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-trityl-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-trityl-1,2,4-triazole-3-carboxamide?
The InChIKey is WRUIJSCASSJCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-20(27)21-24-16-26(25-21)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H2,23,27).
What are the key properties of 1-trityl-1,2,4-triazole-3-carboxamide?
1-trityl-1,2,4-triazole-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trityl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 141176875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).