2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide

C23H23N5OS — CID 34167585

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C23H23N5OS/c1-15-7-6-8-18(11-15)13-24-21(29)20-10-5-4-9-19(20)14-30-23-26-22-25-16(2)12-17(3)28(22)27-23/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyRNNQINCREYXONI-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.27
Rot. Bonds6

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 34167585) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
PubChem CID34167585
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C23H23N5OS/c1-15-7-6-8-18(11-15)13-24-21(29)20-10-5-4-9-19(20)14-30-23-26-22-25-16(2)12-17(3)28(22)27-23/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyRNNQINCREYXONI-UHFFFAOYSA-N
XLogP4.27
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 36703450
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714613
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120833117
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55395842
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-ethylphenyl)benzamide
CID 8839379
(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119942953
(2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119369911
N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26086359
N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26913860
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 112794298
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 30898268
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55332471

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide (CID 34167585) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide is Cc1cccc(CNC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)c1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is RNNQINCREYXONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-7-6-8-18(11-15)13-24-21(29)20-10-5-4-9-19(20)14-30-23-26-22-25-16(2)12-17(3)28(22)27-23/h4-12H,13-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 417.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 34167585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).