2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C18H11F3N4O3S3 — CID 18708311

IUPAC2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-n2c(Sc3nc(C(F)(F)F)c(C(=O)O)s3)nnc2-c2cccs2)cc1
InChIInChI=1S/C18H11F3N4O3S3/c1-28-10-6-4-9(5-7-10)25-14(11-3-2-8-29-11)23-24-16(25)31-17-22-13(18(19,20)21)12(30-17)15(26)27/h2-8H,1H3,(H,26,27)
InChIKeyMIBWONYKHUSKTE-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.33
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708311) has the molecular formula C18H11F3N4O3S3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708311
Molecular FormulaC18H11F3N4O3S3
Molecular Weight484.51 g/mol
Exact Mass483.99
IUPAC Name2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-n2c(Sc3nc(C(F)(F)F)c(C(=O)O)s3)nnc2-c2cccs2)cc1
InChIInChI=1S/C18H11F3N4O3S3/c1-28-10-6-4-9(5-7-10)25-14(11-3-2-8-29-11)23-24-16(25)31-17-22-13(18(19,20)21)12(30-17)15(26)27/h2-8H,1H3,(H,26,27)
InChIKeyMIBWONYKHUSKTE-UHFFFAOYSA-N
XLogP5.33
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
CID 18708862
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
CID 18707820
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 2816424
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
2-(1-thiophen-2-yltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707563
2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18778669
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999129
2-thiophen-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276873
N-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810718
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5145011
2-[2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 18709417

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708311) is 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is COc1ccc(-n2c(Sc3nc(C(F)(F)F)c(C(=O)O)s3)nnc2-c2cccs2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MIBWONYKHUSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3S3/c1-28-10-6-4-9(5-7-10)25-14(11-3-2-8-29-11)23-24-16(25)31-17-22-13(18(19,20)21)12(30-17)15(26)27/h2-8H,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).