7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H13N5O2 — CID 66281545

IUPAC7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(O)CCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H13N5O2/c1-6(15)2-3-10-7-4-8-12-13-9(16)14(8)5-11-7/h4-6,10,15H,2-3H2,1H3,(H,13,16)
InChIKeyZETUSXQECVNDAD-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.40
Rot. Bonds4

About 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281545) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281545
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(O)CCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H13N5O2/c1-6(15)2-3-10-7-4-8-12-13-9(16)14(8)5-11-7/h4-6,10,15H,2-3H2,1H3,(H,13,16)
InChIKeyZETUSXQECVNDAD-UHFFFAOYSA-N
XLogP-0.40
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281545) is 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(O)CCNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZETUSXQECVNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-6(15)2-3-10-7-4-8-12-13-9(16)14(8)5-11-7/h4-6,10,15H,2-3H2,1H3,(H,13,16).
What are the key properties of 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 223.24 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).