ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate

C14H10F3N5O2S2 — CID 2746381

IUPACethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C14H10F3N5O2S2/c1-2-24-11(23)7-6-18-12(14(15,16)17)20-10(7)26-13-19-9(21-22-13)8-4-3-5-25-8/h3-6H,2H2,1H3,(H,19,21,22)
InChIKeyJTYHPUZZKGXTCV-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.67
Rot. Bonds5

About ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2746381) has the molecular formula C14H10F3N5O2S2 and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2746381
Molecular FormulaC14H10F3N5O2S2
Molecular Weight401.40 g/mol
Exact Mass401.02
IUPAC Nameethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C14H10F3N5O2S2/c1-2-24-11(23)7-6-18-12(14(15,16)17)20-10(7)26-13-19-9(21-22-13)8-4-3-5-25-8/h3-6H,2H2,1H3,(H,19,21,22)
InChIKeyJTYHPUZZKGXTCV-UHFFFAOYSA-N
XLogP3.67
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2746381) is ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1Sc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JTYHPUZZKGXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2S2/c1-2-24-11(23)7-6-18-12(14(15,16)17)20-10(7)26-13-19-9(21-22-13)8-4-3-5-25-8/h3-6H,2H2,1H3,(H,19,21,22).
What are the key properties of ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2746381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).