oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol

C8H13N3O2 — CID 107136113

IUPACoxan-3-yl(1H-1,2,4-triazol-5-yl)methanol
SMILESOC(c1ncn[nH]1)C1CCCOC1
InChIInChI=1S/C8H13N3O2/c12-7(8-9-5-10-11-8)6-2-1-3-13-4-6/h5-7,12H,1-4H2,(H,9,10,11)
InChIKeyXQJSZWGHRRGUAX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.26
Rot. Bonds2

About oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol

oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol (PubChem CID 107136113) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol.

Molecular Properties

Compound Nameoxan-3-yl(1H-1,2,4-triazol-5-yl)methanol
PubChem CID107136113
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameoxan-3-yl(1H-1,2,4-triazol-5-yl)methanol
SMILESOC(c1ncn[nH]1)C1CCCOC1
InChIInChI=1S/C8H13N3O2/c12-7(8-9-5-10-11-8)6-2-1-3-13-4-6/h5-7,12H,1-4H2,(H,9,10,11)
InChIKeyXQJSZWGHRRGUAX-UHFFFAOYSA-N
XLogP0.26
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol?
The IUPAC name of oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol (CID 107136113) is oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol.
What is the SMILES notation for oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol?
The canonical SMILES for oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol is OC(c1ncn[nH]1)C1CCCOC1.
What is the InChIKey of oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol?
The InChIKey is XQJSZWGHRRGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c12-7(8-9-5-10-11-8)6-2-1-3-13-4-6/h5-7,12H,1-4H2,(H,9,10,11).
What are the key properties of oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol?
oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol has a molecular weight of 183.21 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol is sourced from PubChem (CID 107136113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).