N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C21H17N5O2 — CID 110618449

IUPACN-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3nnc4ncccn34)cc2)c1
InChIInChI=1S/C21H17N5O2/c1-13-4-5-17(14(2)27)12-18(13)23-20(28)16-8-6-15(7-9-16)19-24-25-21-22-10-3-11-26(19)21/h3-12H,1-2H3,(H,23,28)
InChIKeySIKNIDYMAVDDBT-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.55
Rot. Bonds4

About N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110618449) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110618449
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC NameN-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3nnc4ncccn34)cc2)c1
InChIInChI=1S/C21H17N5O2/c1-13-4-5-17(14(2)27)12-18(13)23-20(28)16-8-6-15(7-9-16)19-24-25-21-22-10-3-11-26(19)21/h3-12H,1-2H3,(H,23,28)
InChIKeySIKNIDYMAVDDBT-UHFFFAOYSA-N
XLogP3.55
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300415
N-(2-ethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300421
N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300467
N-(2,4-difluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300473
N-(2,4-dimethoxyphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300450
N-(3-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300468
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
4-methyl-N-(4-oxopyrimido[1,2-a]pyrimidin-3-yl)benzamide
CID 18891669
N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618114
2-methyl-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 43628629
N-(2-methylphenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 86764731

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110618449) is N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is CC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3nnc4ncccn34)cc2)c1.
What is the InChIKey of N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is SIKNIDYMAVDDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-4-5-17(14(2)27)12-18(13)23-20(28)16-8-6-15(7-9-16)19-24-25-21-22-10-3-11-26(19)21/h3-12H,1-2H3,(H,23,28).
What are the key properties of N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 371.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110618449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).