[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol

C13H17N3O — CID 115396638

IUPAC[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1CCc1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-16-12(14-15-13(16)10-17)9-8-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyQQALGVKZSZTDIT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.58
Rot. Bonds5

About [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol

[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396638) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396638
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1CCc1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-16-12(14-15-13(16)10-17)9-8-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyQQALGVKZSZTDIT-UHFFFAOYSA-N
XLogP1.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol (CID 115396638) is [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1CCc1ccccc1.
What is the InChIKey of [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is QQALGVKZSZTDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-16-12(14-15-13(16)10-17)9-8-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3.
What are the key properties of [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 231.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).