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

C8H13N3O — CID 141199128

IUPAC3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nncn1C1CCOC1
InChIInChI=1S/C8H13N3O/c1-2-8-10-9-6-11(8)7-3-4-12-5-7/h6-7H,2-5H2,1H3
InChIKeyGHTFKCCTFKQRFJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.80
Rot. Bonds2

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

3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 141199128) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole
PubChem CID141199128
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nncn1C1CCOC1
InChIInChI=1S/C8H13N3O/c1-2-8-10-9-6-11(8)7-3-4-12-5-7/h6-7H,2-5H2,1H3
InChIKeyGHTFKCCTFKQRFJ-UHFFFAOYSA-N
XLogP0.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole (CID 141199128) is 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole is CCc1nncn1C1CCOC1.
What is the InChIKey of 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is GHTFKCCTFKQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-8-10-9-6-11(8)7-3-4-12-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole?
3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 141199128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).