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

C9H9F3N4O2S2 — CID 18707692

IUPAC2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN1C=NN(Sc2nc(C(F)(F)F)c(C(=O)O)s2)C1
InChIInChI=1S/C9H9F3N4O2S2/c1-2-15-3-13-16(4-15)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2,4H2,1H3,(H,17,18)
InChIKeyIPTAEOKGFYHGSJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.41
Rot. Bonds4

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

2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18707692) has the molecular formula C9H9F3N4O2S2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18707692
Molecular FormulaC9H9F3N4O2S2
Molecular Weight326.33 g/mol
Exact Mass326.01
IUPAC Name2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN1C=NN(Sc2nc(C(F)(F)F)c(C(=O)O)s2)C1
InChIInChI=1S/C9H9F3N4O2S2/c1-2-15-3-13-16(4-15)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2,4H2,1H3,(H,17,18)
InChIKeyIPTAEOKGFYHGSJ-UHFFFAOYSA-N
XLogP2.41
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18707692) is 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCN1C=NN(Sc2nc(C(F)(F)F)c(C(=O)O)s2)C1.
What is the InChIKey of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IPTAEOKGFYHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2S2/c1-2-15-3-13-16(4-15)20-8-14-6(9(10,11)12)5(19-8)7(17)18/h3H,2,4H2,1H3,(H,17,18).
What are the key properties of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).