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

C24H20ClF3N6O3S — CID 4075359

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4075359) has the molecular formula C24H20ClF3N6O3S and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4075359
• Molecular Formula: C24H20ClF3N6O3S
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.10
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
• InChI: InChI=1S/C24H20ClF3N6O3S/c1-12-3-4-13(2)18(7-12)34-19(9-15-10-20(35)31-22(37)29-15)32-33-23(34)38-11-21(36)30-17-8-14(24(26,27)28)5-6-16(17)25/h3-8,10H,9,11H2,1-2H3,(H,30,36)(H2,29,31,35,37)
• InChIKey: RKZOVGHYAMHCTN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4075359) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RKZOVGHYAMHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3S/c1-12-3-4-13(2)18(7-12)34-19(9-15-10-20(35)31-22(37)29-15)32-33-23(34)38-11-21(36)30-17-8-14(24(26,27)28)5-6-16(17)25/h3-8,10H,9,11H2,1-2H3,(H,30,36)(H2,29,31,35,37).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 564.98 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4075359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).