1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol

C9H12N8O — CID 80822938

IUPAC1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESNc1nc(N2CCC(O)C2)nc(-n2cncn2)n1
InChIInChI=1S/C9H12N8O/c10-7-13-8(16-2-1-6(18)3-16)15-9(14-7)17-5-11-4-12-17/h4-6,18H,1-3H2,(H2,10,13,14,15)
InChIKeyFPGIVMZQBOFAEF-UHFFFAOYSA-N
MW248.25 g/mol
LogP-1.39
Rot. Bonds2

About 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol

1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol (PubChem CID 80822938) has the molecular formula C9H12N8O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol
PubChem CID80822938
Molecular FormulaC9H12N8O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESNc1nc(N2CCC(O)C2)nc(-n2cncn2)n1
InChIInChI=1S/C9H12N8O/c10-7-13-8(16-2-1-6(18)3-16)15-9(14-7)17-5-11-4-12-17/h4-6,18H,1-3H2,(H2,10,13,14,15)
InChIKeyFPGIVMZQBOFAEF-UHFFFAOYSA-N
XLogP-1.39
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol (CID 80822938) is 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol is Nc1nc(N2CCC(O)C2)nc(-n2cncn2)n1.
What is the InChIKey of 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The InChIKey is FPGIVMZQBOFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O/c10-7-13-8(16-2-1-6(18)3-16)15-9(14-7)17-5-11-4-12-17/h4-6,18H,1-3H2,(H2,10,13,14,15).
What are the key properties of 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 248.25 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 80822938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).