2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H23F3N4OS2 — CID 17307579

IUPAC2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H23F3N4OS2/c1-4-32-23(20-13-34-16(3)22(20)17-10-8-15(2)9-11-17)30-31-24(32)35-14-21(33)29-19-7-5-6-18(12-19)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,33)
InChIKeyWPTSZPGMYRCJBE-UHFFFAOYSA-N
MW516.61 g/mol
LogP7.06
Rot. Bonds7

About 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 17307579) has the molecular formula C25H23F3N4OS2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID17307579
Molecular FormulaC25H23F3N4OS2
Molecular Weight516.61 g/mol
Exact Mass516.13
IUPAC Name2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H23F3N4OS2/c1-4-32-23(20-13-34-16(3)22(20)17-10-8-15(2)9-11-17)30-31-24(32)35-14-21(33)29-19-7-5-6-18(12-19)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,33)
InChIKeyWPTSZPGMYRCJBE-UHFFFAOYSA-N
XLogP7.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642919
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307571
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307490
2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19732308
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53127879
N-(3-acetylphenyl)-2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642816
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4592303
N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642954
methyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17307566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 17307579) is 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1csc(C)c1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WPTSZPGMYRCJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS2/c1-4-32-23(20-13-34-16(3)22(20)17-10-8-15(2)9-11-17)30-31-24(32)35-14-21(33)29-19-7-5-6-18(12-19)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,33).
What are the key properties of 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).