3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol

C11H14N6O — CID 91774704

IUPAC3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3ncn[nH]3)ncn2)C1
InChIInChI=1S/C11H14N6O/c18-8-1-7(2-8)9-3-10(14-5-13-9)12-4-11-15-6-16-17-11/h3,5-8,18H,1-2,4H2,(H,12,13,14)(H,15,16,17)
InChIKeyQGFQOEWWLYFAJS-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.45
Rot. Bonds4

About 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol

3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91774704) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91774704
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3ncn[nH]3)ncn2)C1
InChIInChI=1S/C11H14N6O/c18-8-1-7(2-8)9-3-10(14-5-13-9)12-4-11-15-6-16-17-11/h3,5-8,18H,1-2,4H2,(H,12,13,14)(H,15,16,17)
InChIKeyQGFQOEWWLYFAJS-UHFFFAOYSA-N
XLogP0.45
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol (CID 91774704) is 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCc3ncn[nH]3)ncn2)C1.
What is the InChIKey of 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is QGFQOEWWLYFAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c18-8-1-7(2-8)9-3-10(14-5-13-9)12-4-11-15-6-16-17-11/h3,5-8,18H,1-2,4H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 246.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91774704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).