2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H17N5O — CID 5122601

IUPAC2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H17N5O/c1-13-7-9-14(10-8-13)12-20-18-22-19-21-16(11-17(25)24(19)23-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyZEGWCRTXFBHHOJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.01
Rot. Bonds4

About 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 5122601) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID5122601
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H17N5O/c1-13-7-9-14(10-8-13)12-20-18-22-19-21-16(11-17(25)24(19)23-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,20,21,22,23)
InChIKeyZEGWCRTXFBHHOJ-UHFFFAOYSA-N
XLogP3.01
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 3357859
2-[(2-fluorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 4560706
2-[(4-phenylphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357305
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610612
2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003295
2-(1,3-dioxoisoindol-2-yl)-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 46262642
5-(4-methylphenyl)-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17067688
2-methoxy-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 83095404
2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2033843
5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610771
2-butyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155559035

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 5122601) is 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZEGWCRTXFBHHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-7-9-14(10-8-13)12-20-18-22-19-21-16(11-17(25)24(19)23-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 331.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 5122601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).