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

C9H7F3N4O2S2 — CID 18707844

IUPAC2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C9H7F3N4O2S2/c1-2-4-13-3-16(15-4)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2H2,1H3,(H,17,18)
InChIKeyDCJYMBFDPZAETF-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.57
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18707844) has the molecular formula C9H7F3N4O2S2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18707844
Molecular FormulaC9H7F3N4O2S2
Molecular Weight324.31 g/mol
Exact Mass324.00
IUPAC Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C9H7F3N4O2S2/c1-2-4-13-3-16(15-4)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2H2,1H3,(H,17,18)
InChIKeyDCJYMBFDPZAETF-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18707844) is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DCJYMBFDPZAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2S2/c1-2-4-13-3-16(15-4)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2H2,1H3,(H,17,18).
What are the key properties of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).