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

C23H18ClF3N6O4S — CID 4150586

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4150586) has the molecular formula C23H18ClF3N6O4S and a molecular weight of 566.95 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4150586
• Molecular Formula: C23H18ClF3N6O4S
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.08
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
• InChI: InChI=1S/C23H18ClF3N6O4S/c1-37-15-5-3-14(4-6-15)33-18(9-13-10-19(34)30-21(36)28-13)31-32-22(33)38-11-20(35)29-17-8-12(23(25,26)27)2-7-16(17)24/h2-8,10H,9,11H2,1H3,(H,29,35)(H2,28,30,34,36)
• InChIKey: JYOFLYSIAONRMD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4150586) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.

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

The InChIKey is JYOFLYSIAONRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O4S/c1-37-15-5-3-14(4-6-15)33-18(9-13-10-19(34)30-21(36)28-13)31-32-22(33)38-11-20(35)29-17-8-12(23(25,26)27)2-7-16(17)24/h2-8,10H,9,11H2,1H3,(H,29,35)(H2,28,30,34,36).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 566.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4150586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).