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

C12H10ClN5O — CID 53391552

IUPAC7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one
SMILESCc1cc(Nc2ccc(Cl)cc2)n2[nH]c(=O)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-6-10(15-9-4-2-8(13)3-5-9)18-11(14-7)16-12(19)17-18/h2-6,15H,1H3,(H,17,19)
InChIKeyKCQGFCPOBQJHHL-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.12
Rot. Bonds2

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

7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one (PubChem CID 53391552) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one
PubChem CID53391552
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one
SMILESCc1cc(Nc2ccc(Cl)cc2)n2[nH]c(=O)nc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-6-10(15-9-4-2-8(13)3-5-9)18-11(14-7)16-12(19)17-18/h2-6,15H,1H3,(H,17,19)
InChIKeyKCQGFCPOBQJHHL-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 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one (CID 53391552) is 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one is Cc1cc(Nc2ccc(Cl)cc2)n2[nH]c(=O)nc2n1.
What is the InChIKey of 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one?
The InChIKey is KCQGFCPOBQJHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-7-6-10(15-9-4-2-8(13)3-5-9)18-11(14-7)16-12(19)17-18/h2-6,15H,1H3,(H,17,19).
What are the key properties of 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one?
7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-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 7-(4-chloroanilino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 53391552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).