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

C20H18ClN5O — CID 53044376

IUPAC5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H18ClN5O/c1-12-4-3-5-14(8-12)19-24-20-23-16(10-18(27)26(20)25-19)11-22-17-9-15(21)7-6-13(17)2/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKeyQIEARCIUJSQCJE-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.97
Rot. Bonds4

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

5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044376) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044376
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H18ClN5O/c1-12-4-3-5-14(8-12)19-24-20-23-16(10-18(27)26(20)25-19)11-22-17-9-15(21)7-6-13(17)2/h3-10,22H,11H2,1-2H3,(H,23,24,25)
InChIKeyQIEARCIUJSQCJE-UHFFFAOYSA-N
XLogP3.97
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044376) is 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cccc(-c2nc3nc(CNc4cc(Cl)ccc4C)cc(=O)n3[nH]2)c1.
What is the InChIKey of 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QIEARCIUJSQCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-12-4-3-5-14(8-12)19-24-20-23-16(10-18(27)26(20)25-19)11-22-17-9-15(21)7-6-13(17)2/h3-10,22H,11H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).