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

C21H23F3N4OS2 — CID 19719864

IUPAC2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C(C)C)cs1
InChIInChI=1S/C21H23F3N4OS2/c1-4-7-15-10-14(11-30-15)19-26-27-20(28(19)13(2)3)31-12-18(29)25-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,25,29)
InChIKeyPDGHCJWGEBDWFS-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-[2-(trifluoromethyl)phenyl]acetamide

2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19719864) 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-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19719864
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-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C(C)C)cs1
InChIInChI=1S/C21H23F3N4OS2/c1-4-7-15-10-14(11-30-15)19-26-27-20(28(19)13(2)3)31-12-18(29)25-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,25,29)
InChIKeyPDGHCJWGEBDWFS-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

2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19719865
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-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
N-(3,4-dimethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719889
N-(2-fluorophenyl)-2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17378266
N-(2-ethoxyphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719098
N-(4-methoxyphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719857
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-(2-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719525
N-(2-chlorophenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719370
N-(2-methoxyphenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719699

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-[2-(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-[2-(trifluoromethyl)phenyl]acetamide (CID 19719864) is 2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]acetamide is CCCc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)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-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PDGHCJWGEBDWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS2/c1-4-7-15-10-14(11-30-15)19-26-27-20(28(19)13(2)3)31-12-18(29)25-17-9-6-5-8-16(17)21(22,23)24/h5-6,8-11,13H,4,7,12H2,1-3H3,(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-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19719864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).