methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate

C14H8ClF3N4O2S — CID 1481973

IUPACmethyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc(-c2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C14H8ClF3N4O2S/c1-24-13(23)12-10(2-3-25-12)22-6-9(20-21-22)11-8(15)4-7(5-19-11)14(16,17)18/h2-6H,1H3
InChIKeyRWQYGVTYYJKXGQ-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.85
Rot. Bonds3

About methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate

methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate (PubChem CID 1481973) has the molecular formula C14H8ClF3N4O2S and a molecular weight of 388.76 g/mol. Its IUPAC name is methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate
PubChem CID1481973
Molecular FormulaC14H8ClF3N4O2S
Molecular Weight388.76 g/mol
Exact Mass388.00
IUPAC Namemethyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc(-c2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C14H8ClF3N4O2S/c1-24-13(23)12-10(2-3-25-12)22-6-9(20-21-22)11-8(15)4-7(5-19-11)14(16,17)18/h2-6H,1H3
InChIKeyRWQYGVTYYJKXGQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate (CID 1481973) is methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cc(-c2ncc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate?
The InChIKey is RWQYGVTYYJKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4O2S/c1-24-13(23)12-10(2-3-25-12)22-6-9(20-21-22)11-8(15)4-7(5-19-11)14(16,17)18/h2-6H,1H3.
What are the key properties of methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate?
methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate has a molecular weight of 388.76 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 1481973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).