1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide

C25H24N4O2 — CID 42404382

IUPAC1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C25H24N4O2/c1-28(18-23(30)19-11-5-2-6-12-19)25(31)22-17-29(27-26-22)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,23-24,30H,18H2,1H3/t23-/m1/s1
InChIKeyGUYOCDQQRODAQA-HSZRJFAPSA-N
MW412.49 g/mol
LogP3.72
Rot. Bonds7

About 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide

1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide (PubChem CID 42404382) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide
PubChem CID42404382
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C25H24N4O2/c1-28(18-23(30)19-11-5-2-6-12-19)25(31)22-17-29(27-26-22)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,23-24,30H,18H2,1H3/t23-/m1/s1
InChIKeyGUYOCDQQRODAQA-HSZRJFAPSA-N
XLogP3.72
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide (CID 42404382) is 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide is CN(C[C@@H](O)c1ccccc1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide?
The InChIKey is GUYOCDQQRODAQA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28(18-23(30)19-11-5-2-6-12-19)25(31)22-17-29(27-26-22)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,23-24,30H,18H2,1H3/t23-/m1/s1.
What are the key properties of 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide?
1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 42404382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).