5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C10H7ClN6O — CID 135400697

IUPAC5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C10H7ClN6O/c11-5-1-3-6(4-2-5)17-8-7(15-16-17)9(18)14-10(12)13-8/h1-4H,(H3,12,13,14,18)
InChIKeyKZQPNBPQCKQEDA-UHFFFAOYSA-N
MW262.66 g/mol
LogP0.74
Rot. Bonds1

About 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135400697) has the molecular formula C10H7ClN6O and a molecular weight of 262.66 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135400697
Molecular FormulaC10H7ClN6O
Molecular Weight262.66 g/mol
Exact Mass262.04
IUPAC Name5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C10H7ClN6O/c11-5-1-3-6(4-2-5)17-8-7(15-16-17)9(18)14-10(12)13-8/h1-4H,(H3,12,13,14,18)
InChIKeyKZQPNBPQCKQEDA-UHFFFAOYSA-N
XLogP0.74
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135400697) is 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KZQPNBPQCKQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O/c11-5-1-3-6(4-2-5)17-8-7(15-16-17)9(18)14-10(12)13-8/h1-4H,(H3,12,13,14,18).
What are the key properties of 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 262.66 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135400697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).