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

C6H9N3O3 — CID 174440361

IUPAC[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
SMILESO=COC(CO)Cc1ncn[nH]1
InChIInChI=1S/C6H9N3O3/c10-2-5(12-4-11)1-6-7-3-8-9-6/h3-5,10H,1-2H2,(H,7,8,9)
InChIKeyRQEPUTOKPFWZCM-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.12
Rot. Bonds5

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

[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate (PubChem CID 174440361) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate.

Molecular Properties

Compound Name[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
PubChem CID174440361
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
SMILESO=COC(CO)Cc1ncn[nH]1
InChIInChI=1S/C6H9N3O3/c10-2-5(12-4-11)1-6-7-3-8-9-6/h3-5,10H,1-2H2,(H,7,8,9)
InChIKeyRQEPUTOKPFWZCM-UHFFFAOYSA-N
XLogP-1.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The IUPAC name of [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate (CID 174440361) is [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate.
What is the SMILES notation for [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The canonical SMILES for [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate is O=COC(CO)Cc1ncn[nH]1.
What is the InChIKey of [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The InChIKey is RQEPUTOKPFWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c10-2-5(12-4-11)1-6-7-3-8-9-6/h3-5,10H,1-2H2,(H,7,8,9).
What are the key properties of [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate has a molecular weight of 171.16 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate is sourced from PubChem (CID 174440361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).