4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one

C17H17N3O2 — CID 95144372

IUPAC4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c([C@@H](O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C17H17N3O2/c1-2-12-8-6-7-11-14(12)20-16(18-19-17(20)22)15(21)13-9-4-3-5-10-13/h3-11,15,21H,2H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyZXTAVJQLJHSZMC-HNNXBMFYSA-N
MW295.34 g/mol
LogP2.20
Rot. Bonds4

About 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one

4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95144372) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID95144372
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c([C@@H](O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C17H17N3O2/c1-2-12-8-6-7-11-14(12)20-16(18-19-17(20)22)15(21)13-9-4-3-5-10-13/h3-11,15,21H,2H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyZXTAVJQLJHSZMC-HNNXBMFYSA-N
XLogP2.20
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one (CID 95144372) is 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one is CCc1ccccc1-n1c([C@@H](O)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZXTAVJQLJHSZMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-12-8-6-7-11-14(12)20-16(18-19-17(20)22)15(21)13-9-4-3-5-10-13/h3-11,15,21H,2H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one?
4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95144372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).