4-methyl-3-(oxan-3-yl)-1,2,4-triazole

C8H13N3O — CID 115395411

IUPAC4-methyl-3-(oxan-3-yl)-1,2,4-triazole
SMILESCn1cnnc1C1CCCOC1
InChIInChI=1S/C8H13N3O/c1-11-6-9-10-8(11)7-3-2-4-12-5-7/h6-7H,2-5H2,1H3
InChIKeySTLSFJYNYMUNFO-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.71
Rot. Bonds1

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

4-methyl-3-(oxan-3-yl)-1,2,4-triazole (PubChem CID 115395411) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methyl-3-(oxan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(oxan-3-yl)-1,2,4-triazole
PubChem CID115395411
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-methyl-3-(oxan-3-yl)-1,2,4-triazole
SMILESCn1cnnc1C1CCCOC1
InChIInChI=1S/C8H13N3O/c1-11-6-9-10-8(11)7-3-2-4-12-5-7/h6-7H,2-5H2,1H3
InChIKeySTLSFJYNYMUNFO-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-3-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(oxan-3-yl)-1,2,4-triazole (CID 115395411) is 4-methyl-3-(oxan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(oxan-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(oxan-3-yl)-1,2,4-triazole is Cn1cnnc1C1CCCOC1.
What is the InChIKey of 4-methyl-3-(oxan-3-yl)-1,2,4-triazole?
The InChIKey is STLSFJYNYMUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-6-9-10-8(11)7-3-2-4-12-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-methyl-3-(oxan-3-yl)-1,2,4-triazole?
4-methyl-3-(oxan-3-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 115395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).