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

C9H15N3O — CID 163912660

IUPAC3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C9H15N3O/c1-7-10-11-9(12(7)2)8-3-5-13-6-4-8/h8H,3-6H2,1-2H3
InChIKeyQTMSQCJQQTVOAB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.02
Rot. Bonds1

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

3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 163912660) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID163912660
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C9H15N3O/c1-7-10-11-9(12(7)2)8-3-5-13-6-4-8/h8H,3-6H2,1-2H3
InChIKeyQTMSQCJQQTVOAB-UHFFFAOYSA-N
XLogP1.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.02
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-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole (CID 163912660) is 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole is Cc1nnc(C2CCOCC2)n1C.
What is the InChIKey of 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is QTMSQCJQQTVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7-10-11-9(12(7)2)8-3-5-13-6-4-8/h8H,3-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole?
3,4-dimethyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.02, 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-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 163912660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).