2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H11ClN6O — CID 74221799

IUPAC2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3cccc(Cl)c3)[nH]n12
InChIInChI=1S/C18H11ClN6O/c19-13-3-1-2-11(7-13)17-22-18-21-15(8-16(26)25(18)24-17)10-4-5-14-12(6-10)9-20-23-14/h1-9H,(H,20,23)(H,21,22,24)
InChIKeyXSOFJVDGHHCKIT-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.28
Rot. Bonds2

About 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 74221799) has the molecular formula C18H11ClN6O and a molecular weight of 362.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID74221799
Molecular FormulaC18H11ClN6O
Molecular Weight362.78 g/mol
Exact Mass362.07
IUPAC Name2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3cccc(Cl)c3)[nH]n12
InChIInChI=1S/C18H11ClN6O/c19-13-3-1-2-11(7-13)17-22-18-21-15(8-16(26)25(18)24-17)10-4-5-14-12(6-10)9-20-23-14/h1-9H,(H,20,23)(H,21,22,24)
InChIKeyXSOFJVDGHHCKIT-UHFFFAOYSA-N
XLogP3.28
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 74221799) is 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3cccc(Cl)c3)[nH]n12.
What is the InChIKey of 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XSOFJVDGHHCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O/c19-13-3-1-2-11(7-13)17-22-18-21-15(8-16(26)25(18)24-17)10-4-5-14-12(6-10)9-20-23-14/h1-9H,(H,20,23)(H,21,22,24).
What are the key properties of 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 362.78 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 74221799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).