2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14ClN5O — CID 46268302

IUPAC2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CNc3cccc(Cl)c3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14ClN5O/c1-8-9(2)17-14-18-12(19-20(14)13(8)21)7-16-11-5-3-4-10(15)6-11/h3-6,16H,7H2,1-2H3,(H,17,18,19)
InChIKeyAASONJKERUGDKE-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.30
Rot. Bonds3

About 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46268302) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46268302
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CNc3cccc(Cl)c3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14ClN5O/c1-8-9(2)17-14-18-12(19-20(14)13(8)21)7-16-11-5-3-4-10(15)6-11/h3-6,16H,7H2,1-2H3,(H,17,18,19)
InChIKeyAASONJKERUGDKE-UHFFFAOYSA-N
XLogP2.30
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46268302) is 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CNc3cccc(Cl)c3)[nH]n2c(=O)c1C.
What is the InChIKey of 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AASONJKERUGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-8-9(2)17-14-18-12(19-20(14)13(8)21)7-16-11-5-3-4-10(15)6-11/h3-6,16H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 303.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46268302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).