2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H10ClN5O — CID 23724081

IUPAC2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Nc3cccc(Cl)c3)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-5-10(19)18-12(14-7)16-11(17-18)15-9-4-2-3-8(13)6-9/h2-6H,1H3,(H2,14,15,16,17)
InChIKeySYMDGGIVYBXXCR-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.12
Rot. Bonds2

About 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23724081) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23724081
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(Nc3cccc(Cl)c3)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-5-10(19)18-12(14-7)16-11(17-18)15-9-4-2-3-8(13)6-9/h2-6H,1H3,(H2,14,15,16,17)
InChIKeySYMDGGIVYBXXCR-UHFFFAOYSA-N
XLogP2.12
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23724081) is 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(Nc3cccc(Cl)c3)nc2n1.
What is the InChIKey of 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SYMDGGIVYBXXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-7-5-10(19)18-12(14-7)16-11(17-18)15-9-4-2-3-8(13)6-9/h2-6H,1H3,(H2,14,15,16,17).
What are the key properties of 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 275.70 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23724081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).