5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole

C9H15N3O — CID 61336922

IUPAC5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyYUOZAYGODNQXQP-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.78
Rot. Bonds2

About 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole

5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61336922) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID61336922
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyYUOZAYGODNQXQP-UHFFFAOYSA-N
XLogP1.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole (CID 61336922) is 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(C2CCCO2)n1.
What is the InChIKey of 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is YUOZAYGODNQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)8-10-9(12-11-8)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole?
5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-yl)-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61336922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).