4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide

C28H22N4O2 — CID 56593127

IUPAC4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H22N4O2/c33-27(31(24-17-9-3-10-18-24)25-19-11-4-12-20-25)32-29-21-26(30-32)28(34,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21,34H
InChIKeyXGTOTJXLOLGDPZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.37
Rot. Bonds5

About 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide

4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide (PubChem CID 56593127) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide.

Molecular Properties

Compound Name4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide
PubChem CID56593127
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H22N4O2/c33-27(31(24-17-9-3-10-18-24)25-19-11-4-12-20-25)32-29-21-26(30-32)28(34,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21,34H
InChIKeyXGTOTJXLOLGDPZ-UHFFFAOYSA-N
XLogP5.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide?
The IUPAC name of 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide (CID 56593127) is 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide.
What is the SMILES notation for 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide?
The canonical SMILES for 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide is O=C(N(c1ccccc1)c1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide?
The InChIKey is XGTOTJXLOLGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c33-27(31(24-17-9-3-10-18-24)25-19-11-4-12-20-25)32-29-21-26(30-32)28(34,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-21,34H.
What are the key properties of 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide?
4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(diphenyl)methyl]-N,N-diphenyltriazole-2-carboxamide is sourced from PubChem (CID 56593127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).