2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H19F3N6O3S — CID 4606416

IUPAC2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H19F3N6O3S/c1-13-4-2-7-17(8-13)32-18(10-16-11-19(33)29-21(35)28-16)30-31-22(32)36-12-20(34)27-15-6-3-5-14(9-15)23(24,25)26/h2-9,11H,10,12H2,1H3,(H,27,34)(H2,28,29,33,35)
InChIKeyXKQCBFLJXMURPH-UHFFFAOYSA-N
MW516.51 g/mol
LogP3.29
Rot. Bonds7

About 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4606416) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4606416
Molecular FormulaC23H19F3N6O3S
Molecular Weight516.51 g/mol
Exact Mass516.12
IUPAC Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H19F3N6O3S/c1-13-4-2-7-17(8-13)32-18(10-16-11-19(33)29-21(35)28-16)30-31-22(32)36-12-20(34)27-15-6-3-5-14(9-15)23(24,25)26/h2-9,11H,10,12H2,1H3,(H,27,34)(H2,28,29,33,35)
InChIKeyXKQCBFLJXMURPH-UHFFFAOYSA-N
XLogP3.29
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(3-fluoro-4-methylphenyl)acetamide
CID 663151
2-{4-(2,5-Dimethyl-phenyl)-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 645565
2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 658870
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(m-tolyl)acetamide
CID 662703
2-(4-amino-5-cyclohexyl(1,2,4-triazol-3-ylthio))-N-(2,4-difluorophenyl)acetami de
CID 663154
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
2-(2-Acetyl-5-m-tolyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1117440

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4606416) is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XKQCBFLJXMURPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-13-4-2-7-17(8-13)32-18(10-16-11-19(33)29-21(35)28-16)30-31-22(32)36-12-20(34)27-15-6-3-5-14(9-15)23(24,25)26/h2-9,11H,10,12H2,1H3,(H,27,34)(H2,28,29,33,35).
What are the key properties of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4606416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).