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

C9H13N3O — CID 61337332

IUPAC3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESC1COC(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C9H13N3O/c1-2-7(13-5-1)9-10-8(11-12-9)6-3-4-6/h6-7H,1-5H2,(H,10,11,12)
InChIKeyGBYCNPXSFVQXPT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.53
Rot. Bonds2

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

3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (PubChem CID 61337332) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
PubChem CID61337332
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESC1COC(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C9H13N3O/c1-2-7(13-5-1)9-10-8(11-12-9)6-3-4-6/h6-7H,1-5H2,(H,10,11,12)
InChIKeyGBYCNPXSFVQXPT-UHFFFAOYSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (CID 61337332) is 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is C1COC(c2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The InChIKey is GBYCNPXSFVQXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-7(13-5-1)9-10-8(11-12-9)6-3-4-6/h6-7H,1-5H2,(H,10,11,12).
What are the key properties of 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole has a molecular weight of 179.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 61337332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).