ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate

C16H12ClFN4O3S — CID 2810969

IUPACethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1cccs1
InChIInChI=1S/C16H12ClFN4O3S/c1-2-25-16(24)13-14(19-15(23)12-4-3-7-26-12)22(21-20-13)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3,(H,19,23)
InChIKeyVSKGTKQOXJLRAX-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.55
Rot. Bonds5

About ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate (PubChem CID 2810969) has the molecular formula C16H12ClFN4O3S and a molecular weight of 394.82 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
PubChem CID2810969
Molecular FormulaC16H12ClFN4O3S
Molecular Weight394.82 g/mol
Exact Mass394.03
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1cccs1
InChIInChI=1S/C16H12ClFN4O3S/c1-2-25-16(24)13-14(19-15(23)12-4-3-7-26-12)22(21-20-13)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3,(H,19,23)
InChIKeyVSKGTKQOXJLRAX-UHFFFAOYSA-N
XLogP3.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 71878033
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113047822
ethyl 3-(3-methylphenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818733
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate (CID 2810969) is ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1cccs1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate?
The InChIKey is VSKGTKQOXJLRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3S/c1-2-25-16(24)13-14(19-15(23)12-4-3-7-26-12)22(21-20-13)9-5-6-11(18)10(17)8-9/h3-8H,2H2,1H3,(H,19,23).
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate is sourced from PubChem (CID 2810969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).