[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate

C10H17N3O3 — CID 174454884

IUPAC[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCCCOC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C10H17N3O3/c1-3-4-15-8(2)9(16-7-14)5-10-11-6-12-13-10/h6-9H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyOHUCUOISVGWGLE-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.70
Rot. Bonds8

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

[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (PubChem CID 174454884) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
PubChem CID174454884
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCCCOC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C10H17N3O3/c1-3-4-15-8(2)9(16-7-14)5-10-11-6-12-13-10/h6-9H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyOHUCUOISVGWGLE-UHFFFAOYSA-N
XLogP0.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
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 [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The IUPAC name of [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (CID 174454884) is [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.
What is the SMILES notation for [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The canonical SMILES for [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is CCCOC(C)C(Cc1ncn[nH]1)OC=O.
What is the InChIKey of [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The InChIKey is OHUCUOISVGWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-4-15-8(2)9(16-7-14)5-10-11-6-12-13-10/h6-9H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate has a molecular weight of 227.26 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is sourced from PubChem (CID 174454884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).