2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H16ClN5O — CID 46268303

IUPAC2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cl)cc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C15H16ClN5O/c1-8-4-5-11(16)6-12(8)17-7-13-19-15-18-10(3)9(2)14(22)21(15)20-13/h4-6,17H,7H2,1-3H3,(H,18,19,20)
InChIKeyHTBIDEQIVNBLFH-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.61
Rot. Bonds3

About 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46268303) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46268303
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cl)cc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C15H16ClN5O/c1-8-4-5-11(16)6-12(8)17-7-13-19-15-18-10(3)9(2)14(22)21(15)20-13/h4-6,17H,7H2,1-3H3,(H,18,19,20)
InChIKeyHTBIDEQIVNBLFH-UHFFFAOYSA-N
XLogP2.61
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46268303) is 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(Cl)cc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HTBIDEQIVNBLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-8-4-5-11(16)6-12(8)17-7-13-19-15-18-10(3)9(2)14(22)21(15)20-13/h4-6,17H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46268303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).