2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate

C12H13N3O3 — CID 175359865

IUPAC2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate
SMILESO=COCCc1nc(C(O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O3/c16-8-18-7-6-10-13-12(15-14-10)11(17)9-4-2-1-3-5-9/h1-5,8,11,17H,6-7H2,(H,13,14,15)
InChIKeyQOQXSYWMTMWUPK-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.60
Rot. Bonds6

About 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate

2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate (PubChem CID 175359865) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate.

Molecular Properties

Compound Name2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate
PubChem CID175359865
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate
SMILESO=COCCc1nc(C(O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O3/c16-8-18-7-6-10-13-12(15-14-10)11(17)9-4-2-1-3-5-9/h1-5,8,11,17H,6-7H2,(H,13,14,15)
InChIKeyQOQXSYWMTMWUPK-UHFFFAOYSA-N
XLogP0.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate?
The IUPAC name of 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate (CID 175359865) is 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate.
What is the SMILES notation for 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate?
The canonical SMILES for 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate is O=COCCc1nc(C(O)c2ccccc2)n[nH]1.
What is the InChIKey of 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate?
The InChIKey is QOQXSYWMTMWUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-8-18-7-6-10-13-12(15-14-10)11(17)9-4-2-1-3-5-9/h1-5,8,11,17H,6-7H2,(H,13,14,15).
What are the key properties of 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate?
2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate has a molecular weight of 247.25 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]ethyl formate is sourced from PubChem (CID 175359865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).