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

C8H5F3N4O2S2 — CID 18708410

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n[nH]1
InChIInChI=1S/C8H5F3N4O2S2/c1-2-12-6(15-14-2)19-7-13-4(8(9,10)11)3(18-7)5(16)17/h1H3,(H,16,17)(H,12,14,15)
InChIKeyFMAYLGRITOCPGF-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.44
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708410) has the molecular formula C8H5F3N4O2S2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708410
Molecular FormulaC8H5F3N4O2S2
Molecular Weight310.28 g/mol
Exact Mass309.98
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n[nH]1
InChIInChI=1S/C8H5F3N4O2S2/c1-2-12-6(15-14-2)19-7-13-4(8(9,10)11)3(18-7)5(16)17/h1H3,(H,16,17)(H,12,14,15)
InChIKeyFMAYLGRITOCPGF-UHFFFAOYSA-N
XLogP2.44
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708410) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FMAYLGRITOCPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2S2/c1-2-12-6(15-14-2)19-7-13-4(8(9,10)11)3(18-7)5(16)17/h1H3,(H,16,17)(H,12,14,15).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).