2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H23F3N4OS2 — CID 19719865

IUPAC2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C(C)C)cs1
InChIInChI=1S/C21H23F3N4OS2/c1-4-6-17-9-14(11-30-17)19-26-27-20(28(19)13(2)3)31-12-18(29)25-16-8-5-7-15(10-16)21(22,23)24/h5,7-11,13H,4,6,12H2,1-3H3,(H,25,29)
InChIKeyNLVMYVKXLFPLQW-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.29
Rot. Bonds8

About 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19719865) has the molecular formula C21H23F3N4OS2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID19719865
Molecular FormulaC21H23F3N4OS2
Molecular Weight468.57 g/mol
Exact Mass468.13
IUPAC Name2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C(C)C)cs1
InChIInChI=1S/C21H23F3N4OS2/c1-4-6-17-9-14(11-30-17)19-26-27-20(28(19)13(2)3)31-12-18(29)25-16-8-5-7-15(10-16)21(22,23)24/h5,7-11,13H,4,6,12H2,1-3H3,(H,25,29)
InChIKeyNLVMYVKXLFPLQW-UHFFFAOYSA-N
XLogP6.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719889
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719864
N-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
N-(4-methoxyphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719857
N-(3-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719854
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719786
N-(3-methoxyphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718186
ethyl 2-[2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19719793
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719710
2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 19719865) is 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCCc1cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C(C)C)cs1.
What is the InChIKey of 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NLVMYVKXLFPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS2/c1-4-6-17-9-14(11-30-17)19-26-27-20(28(19)13(2)3)31-12-18(29)25-16-8-5-7-15(10-16)21(22,23)24/h5,7-11,13H,4,6,12H2,1-3H3,(H,25,29).
What are the key properties of 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.57 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19719865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).