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

C10H9F3N4O2S2 — CID 18708517

IUPAC2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C10H9F3N4O2S2/c1-4(2)7-14-3-17(16-7)21-9-15-6(10(11,12)13)5(20-9)8(18)19/h3-4H,1-2H3,(H,18,19)
InChIKeyGBHYGNNKYIIETL-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.13
Rot. Bonds4

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

2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708517) has the molecular formula C10H9F3N4O2S2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708517
Molecular FormulaC10H9F3N4O2S2
Molecular Weight338.34 g/mol
Exact Mass338.01
IUPAC Name2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C10H9F3N4O2S2/c1-4(2)7-14-3-17(16-7)21-9-15-6(10(11,12)13)5(20-9)8(18)19/h3-4H,1-2H3,(H,18,19)
InChIKeyGBHYGNNKYIIETL-UHFFFAOYSA-N
XLogP3.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708517) is 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)c1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GBHYGNNKYIIETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S2/c1-4(2)7-14-3-17(16-7)21-9-15-6(10(11,12)13)5(20-9)8(18)19/h3-4H,1-2H3,(H,18,19).
What are the key properties of 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).