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

C18H10F3N5O2S2 — CID 18708881

IUPAC2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C18H10F3N5O2S2/c19-18(20,21)13-12(15(27)28)29-17(23-13)30-16-25-24-14(11-8-4-5-9-22-11)26(16)10-6-2-1-3-7-10/h1-9H,(H,27,28)
InChIKeyUCVPSUBJCITNJC-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.65
Rot. Bonds5

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

2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708881) has the molecular formula C18H10F3N5O2S2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708881
Molecular FormulaC18H10F3N5O2S2
Molecular Weight449.44 g/mol
Exact Mass449.02
IUPAC Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C18H10F3N5O2S2/c19-18(20,21)13-12(15(27)28)29-17(23-13)30-16-25-24-14(11-8-4-5-9-22-11)26(16)10-6-2-1-3-7-10/h1-9H,(H,27,28)
InChIKeyUCVPSUBJCITNJC-UHFFFAOYSA-N
XLogP4.65
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708881) is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UCVPSUBJCITNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O2S2/c19-18(20,21)13-12(15(27)28)29-17(23-13)30-16-25-24-14(11-8-4-5-9-22-11)26(16)10-6-2-1-3-7-10/h1-9H,(H,27,28).
What are the key properties of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 449.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).