methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate

C19H16N4O2 — CID 5159789

IUPACmethyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-25-18(24)15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)22-19-20-12-21-23(17)19/h2-12,17H,1H3,(H,20,21,22)
InChIKeyDBNVYUXPHQGYHT-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.12
Rot. Bonds3

About methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate

methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate (PubChem CID 5159789) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
PubChem CID5159789
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-25-18(24)15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)22-19-20-12-21-23(17)19/h2-12,17H,1H3,(H,20,21,22)
InChIKeyDBNVYUXPHQGYHT-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 6-acetyl-7-[4-(methoxycarbonyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3241364
Methyl 4-(6-acetyl-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 3301487
Methyl 4-{6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 135515087
4-[6-(Ethoxycarbonyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 3718857
(1,1'-Biphenyl)-2-carboxylic acid, 4'-((1,5-dihydro-5-oxo-7-propyl-1,2,4-triazolo(1,5-a)pyrimidin-6-yl)methyl)-
CID 135624059
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 7-[4-(methoxycarbonyl)phenyl]-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3235977
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
4-[(4-Carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 145710611
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CID 666873
Methyl 7-(2-fluorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2991826
4-[5-Methyl-6-(phenylcarbamoyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135410507

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?
The IUPAC name of methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate (CID 5159789) is methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate.
What is the SMILES notation for methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?
The canonical SMILES for methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate is COC(=O)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1.
What is the InChIKey of methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?
The InChIKey is DBNVYUXPHQGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-18(24)15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)22-19-20-12-21-23(17)19/h2-12,17H,1H3,(H,20,21,22).
What are the key properties of methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate?
methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate is sourced from PubChem (CID 5159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).