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

C9H15N3O — CID 115393838

IUPAC3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCCO1
InChIInChI=1S/C9H15N3O/c1-7(2)12-6-10-11-9(12)8-4-3-5-13-8/h6-8H,3-5H2,1-2H3
InChIKeyPJUUXENGCVREPI-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.71
Rot. Bonds2

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

3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115393838) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115393838
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCCO1
InChIInChI=1S/C9H15N3O/c1-7(2)12-6-10-11-9(12)8-4-3-5-13-8/h6-8H,3-5H2,1-2H3
InChIKeyPJUUXENGCVREPI-UHFFFAOYSA-N
XLogP1.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 115393838) is 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1C1CCCO1.
What is the InChIKey of 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is PJUUXENGCVREPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(2)12-6-10-11-9(12)8-4-3-5-13-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115393838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).