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

C11H11F3N4O2S2 — CID 18707859

IUPAC2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C11H11F3N4O2S2/c1-2-3-4-6-15-5-18(17-6)22-10-16-8(11(12,13)14)7(21-10)9(19)20/h5H,2-4H2,1H3,(H,19,20)
InChIKeyYCTQYBDZAZFELU-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.35
Rot. Bonds6

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

2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18707859) has the molecular formula C11H11F3N4O2S2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18707859
Molecular FormulaC11H11F3N4O2S2
Molecular Weight352.36 g/mol
Exact Mass352.03
IUPAC Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1
InChIInChI=1S/C11H11F3N4O2S2/c1-2-3-4-6-15-5-18(17-6)22-10-16-8(11(12,13)14)7(21-10)9(19)20/h5H,2-4H2,1H3,(H,19,20)
InChIKeyYCTQYBDZAZFELU-UHFFFAOYSA-N
XLogP3.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18707859) is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCCCc1ncn(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YCTQYBDZAZFELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S2/c1-2-3-4-6-15-5-18(17-6)22-10-16-8(11(12,13)14)7(21-10)9(19)20/h5H,2-4H2,1H3,(H,19,20).
What are the key properties of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 352.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).