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

C8H13N3O — CID 145396936

IUPAC3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCc1nnc(C2CCOC2)n1C
InChIInChI=1S/C8H13N3O/c1-6-9-10-8(11(6)2)7-3-4-12-5-7/h7H,3-5H2,1-2H3
InChIKeyCQVVWFGUCRZWTP-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.63
Rot. Bonds1

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

3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 145396936) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID145396936
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole
SMILESCc1nnc(C2CCOC2)n1C
InChIInChI=1S/C8H13N3O/c1-6-9-10-8(11(6)2)7-3-4-12-5-7/h7H,3-5H2,1-2H3
InChIKeyCQVVWFGUCRZWTP-UHFFFAOYSA-N
XLogP0.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole (CID 145396936) is 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole is Cc1nnc(C2CCOC2)n1C.
What is the InChIKey of 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is CQVVWFGUCRZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-9-10-8(11(6)2)7-3-4-12-5-7/h7H,3-5H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole?
3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 145396936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).