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

C14H10F3N5O2S2 — CID 24870059

IUPACethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1SC1=NC(c2cccs2)N=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/h3-6,9H,2H2,1H3
InChIKeyJPHSWWMLEOMRMM-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.35
Rot. Bonds4

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

ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 24870059) has the molecular formula C14H10F3N5O2S2 and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID24870059
Molecular FormulaC14H10F3N5O2S2
Molecular Weight401.40 g/mol
Exact Mass401.02
IUPAC Nameethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1SC1=NC(c2cccs2)N=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/h3-6,9H,2H2,1H3
InChIKeyJPHSWWMLEOMRMM-UHFFFAOYSA-N
XLogP4.35
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)-2-(thiophen-2-yl)pyrimidine-5-carboxylate
CID 9863590
ethyl 4-(methyl(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-yl)amino)-2-(thiophen-2-yl)pyrimidine-5-carboxylate
CID 44290015
4-Amino-2-{[(thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 647238
ethyl 4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2746381
Ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 2746048
Ethyl 4-{[(3-methyl-2-thienyl)methyl]amino}-2-[4-(trifluoromethyl)phenyl]-5-pyrimidinecarboxylate
CID 46102811
Ethyl 4-(thiophen-2-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 132459972
Ethyl 4-(2-thiophen-2-ylethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 132461258
2-(Difluoromethyl)-5-(2-thiophen-2-ylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 162351167
Ethyl 4-methylsulfanyl-2-phenylpyrimidine-5-carboxylate
CID 10826196
Ethyl 4-[(4-fluorophenyl)sulfanyl]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
CID 1484743
Ethyl 2-phenyl-4-{[3-(trifluoromethyl)phenyl]sulfanyl}-5-pyrimidinecarboxylate
CID 2767636

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 24870059) is ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1SC1=NC(c2cccs2)N=N1.
What is the InChIKey of ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JPHSWWMLEOMRMM-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/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-thiophen-2-yl-3H-1,2,4-triazol-5-yl)sulfanyl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 24870059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).