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

C18H10Cl2N6O — CID 74221796

IUPAC2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3ccc(Cl)c(Cl)c3)[nH]n12
InChIInChI=1S/C18H10Cl2N6O/c19-12-3-1-10(6-13(12)20)17-23-18-22-15(7-16(27)26(18)25-17)9-2-4-14-11(5-9)8-21-24-14/h1-8H,(H,21,24)(H,22,23,25)
InChIKeyALUATTYGRZIAGY-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.93
Rot. Bonds2

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

2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 74221796) has the molecular formula C18H10Cl2N6O and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID74221796
Molecular FormulaC18H10Cl2N6O
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3ccc(Cl)c(Cl)c3)[nH]n12
InChIInChI=1S/C18H10Cl2N6O/c19-12-3-1-10(6-13(12)20)17-23-18-22-15(7-16(27)26(18)25-17)9-2-4-14-11(5-9)8-21-24-14/h1-8H,(H,21,24)(H,22,23,25)
InChIKeyALUATTYGRZIAGY-UHFFFAOYSA-N
XLogP3.93
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 74221796) is 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc3[nH]ncc3c2)nc2nc(-c3ccc(Cl)c(Cl)c3)[nH]n12.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ALUATTYGRZIAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N6O/c19-12-3-1-10(6-13(12)20)17-23-18-22-15(7-16(27)26(18)25-17)9-2-4-14-11(5-9)8-21-24-14/h1-8H,(H,21,24)(H,22,23,25).
What are the key properties of 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 397.23 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(1H-indazol-5-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 74221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).