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

C19H16ClN5O — CID 53044344

IUPAC5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1nc2nc(CNc3cccc(Cl)c3)cc(=O)n2[nH]1
InChIInChI=1S/C19H16ClN5O/c1-12-5-2-3-8-16(12)18-23-19-22-15(10-17(26)25(19)24-18)11-21-14-7-4-6-13(20)9-14/h2-10,21H,11H2,1H3,(H,22,23,24)
InChIKeyLMSLDIGGKDCVAX-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.66
Rot. Bonds4

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

5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044344) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044344
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1nc2nc(CNc3cccc(Cl)c3)cc(=O)n2[nH]1
InChIInChI=1S/C19H16ClN5O/c1-12-5-2-3-8-16(12)18-23-19-22-15(10-17(26)25(19)24-18)11-21-14-7-4-6-13(20)9-14/h2-10,21H,11H2,1H3,(H,22,23,24)
InChIKeyLMSLDIGGKDCVAX-UHFFFAOYSA-N
XLogP3.66
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044344) is 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccccc1-c1nc2nc(CNc3cccc(Cl)c3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LMSLDIGGKDCVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-5-2-3-8-16(12)18-23-19-22-15(10-17(26)25(19)24-18)11-21-14-7-4-6-13(20)9-14/h2-10,21H,11H2,1H3,(H,22,23,24).
What are the key properties of 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 365.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).