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

C23H25N5O — CID 137090897

IUPAC4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCCCCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1
InChIInChI=1S/C23H25N5O/c1-3-4-8-17-11-13-19(14-12-17)21(29)25-22-26-23-24-16(2)15-20(28(23)27-22)18-9-6-5-7-10-18/h5-7,9-15,20H,3-4,8H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyVWQYIAKRUXWWKW-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.79
Rot. Bonds6

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

4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 137090897) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID137090897
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCCCCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1
InChIInChI=1S/C23H25N5O/c1-3-4-8-17-11-13-19(14-12-17)21(29)25-22-26-23-24-16(2)15-20(28(23)27-22)18-9-6-5-7-10-18/h5-7,9-15,20H,3-4,8H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyVWQYIAKRUXWWKW-UHFFFAOYSA-N
XLogP4.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546871
1-[5-Methyl-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792439
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 664858
4-phenyl-N-(2-propyl-5-tetrazolyl)benzamide
CID 893341
N-(2-butyltetrazol-5-yl)-4-phenylbenzamide
CID 2219056
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 2921551
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzamide
CID 3796013
N-(5-Oxo-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-benzamide
CID 5198984
2-(4-tert-butylphenyl)-N-[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 145978317
2-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3632338
4-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 4325938
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 661898

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 137090897) is 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is CCCCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1.
What is the InChIKey of 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is VWQYIAKRUXWWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-3-4-8-17-11-13-19(14-12-17)21(29)25-22-26-23-24-16(2)15-20(28(23)27-22)18-9-6-5-7-10-18/h5-7,9-15,20H,3-4,8H2,1-2H3,(H2,24,25,26,27,29).
What are the key properties of 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 387.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 137090897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).