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

C8H13N3O — CID 118564359

IUPAC5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C8H13N3O/c1-2-7(5-12-3-1)4-8-9-6-10-11-8/h6-7H,1-5H2,(H,9,10,11)
InChIKeyBRYMGPWFQRWCTI-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.77
Rot. Bonds2

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

5-(oxan-3-ylmethyl)-1H-1,2,4-triazole (PubChem CID 118564359) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
PubChem CID118564359
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C8H13N3O/c1-2-7(5-12-3-1)4-8-9-6-10-11-8/h6-7H,1-5H2,(H,9,10,11)
InChIKeyBRYMGPWFQRWCTI-UHFFFAOYSA-N
XLogP0.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole (CID 118564359) is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole is c1n[nH]c(CC2CCCOC2)n1.
What is the InChIKey of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is BRYMGPWFQRWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-7(5-12-3-1)4-8-9-6-10-11-8/h6-7H,1-5H2,(H,9,10,11).
What are the key properties of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole?
5-(oxan-3-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 118564359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).