1-methyl-4-[(3R)-oxan-3-yl]triazole

C8H13N3O — CID 164914057

IUPAC1-methyl-4-[(3R)-oxan-3-yl]triazole
SMILESCn1cc([C@H]2CCCOC2)nn1
InChIInChI=1S/C8H13N3O/c1-11-5-8(9-10-11)7-3-2-4-12-6-7/h5,7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyDGFDQBSSABCBCK-ZETCQYMHSA-N
MW167.21 g/mol
LogP0.71
Rot. Bonds1

About 1-methyl-4-[(3R)-oxan-3-yl]triazole

1-methyl-4-[(3R)-oxan-3-yl]triazole (PubChem CID 164914057) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-methyl-4-[(3R)-oxan-3-yl]triazole.

Molecular Properties

Compound Name1-methyl-4-[(3R)-oxan-3-yl]triazole
PubChem CID164914057
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-methyl-4-[(3R)-oxan-3-yl]triazole
SMILESCn1cc([C@H]2CCCOC2)nn1
InChIInChI=1S/C8H13N3O/c1-11-5-8(9-10-11)7-3-2-4-12-6-7/h5,7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyDGFDQBSSABCBCK-ZETCQYMHSA-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 1-methyl-4-[(3R)-oxan-3-yl]triazole?
The IUPAC name of 1-methyl-4-[(3R)-oxan-3-yl]triazole (CID 164914057) is 1-methyl-4-[(3R)-oxan-3-yl]triazole.
What is the SMILES notation for 1-methyl-4-[(3R)-oxan-3-yl]triazole?
The canonical SMILES for 1-methyl-4-[(3R)-oxan-3-yl]triazole is Cn1cc([C@H]2CCCOC2)nn1.
What is the InChIKey of 1-methyl-4-[(3R)-oxan-3-yl]triazole?
The InChIKey is DGFDQBSSABCBCK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-5-8(9-10-11)7-3-2-4-12-6-7/h5,7H,2-4,6H2,1H3/t7-/m0/s1.
What are the key properties of 1-methyl-4-[(3R)-oxan-3-yl]triazole?
1-methyl-4-[(3R)-oxan-3-yl]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 1-methyl-4-[(3R)-oxan-3-yl]triazole is sourced from PubChem (CID 164914057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).