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

C8H13N3O — CID 63015437

IUPAC5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole
SMILESCc1nc(C2CCCOC2)n[nH]1
InChIInChI=1S/C8H13N3O/c1-6-9-8(11-10-6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyBWCZTWVQIUUJFC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.01
Rot. Bonds1

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

5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole (PubChem CID 63015437) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole
PubChem CID63015437
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole
SMILESCc1nc(C2CCCOC2)n[nH]1
InChIInChI=1S/C8H13N3O/c1-6-9-8(11-10-6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyBWCZTWVQIUUJFC-UHFFFAOYSA-N
XLogP1.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole (CID 63015437) is 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole is Cc1nc(C2CCCOC2)n[nH]1.
What is the InChIKey of 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole?
The InChIKey is BWCZTWVQIUUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-9-8(11-10-6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole?
5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxan-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 63015437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).