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

C8H10ClN5O — CID 66281382

IUPAC7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(CCl)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H10ClN5O/c1-5(3-9)11-6-2-7-12-13-8(15)14(7)4-10-6/h2,4-5,11H,3H2,1H3,(H,13,15)
InChIKeyKAZGTRKWDOZFLS-UHFFFAOYSA-N
MW227.66 g/mol
LogP0.46
Rot. Bonds3

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

7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281382) has the molecular formula C8H10ClN5O and a molecular weight of 227.66 g/mol. Its IUPAC name is 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281382
Molecular FormulaC8H10ClN5O
Molecular Weight227.66 g/mol
Exact Mass227.06
IUPAC Name7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(CCl)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C8H10ClN5O/c1-5(3-9)11-6-2-7-12-13-8(15)14(7)4-10-6/h2,4-5,11H,3H2,1H3,(H,13,15)
InChIKeyKAZGTRKWDOZFLS-UHFFFAOYSA-N
XLogP0.46
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.66
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281382) is 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(CCl)Nc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KAZGTRKWDOZFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O/c1-5(3-9)11-6-2-7-12-13-8(15)14(7)4-10-6/h2,4-5,11H,3H2,1H3,(H,13,15).
What are the key properties of 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 227.66 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).