2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid

C18H18FN3O3S — CID 69095648

IUPAC2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
SMILESCCc1sc(-n2cnn(Cc3ccc(F)cc3)c2=O)c(CC)c1C(=O)O
InChIInChI=1S/C18H18FN3O3S/c1-3-13-15(17(23)24)14(4-2)26-16(13)21-10-20-22(18(21)25)9-11-5-7-12(19)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyHNGMSJQMNKLRPJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.11
Rot. Bonds6

About 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid

2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 69095648) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
PubChem CID69095648
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
SMILESCCc1sc(-n2cnn(Cc3ccc(F)cc3)c2=O)c(CC)c1C(=O)O
InChIInChI=1S/C18H18FN3O3S/c1-3-13-15(17(23)24)14(4-2)26-16(13)21-10-20-22(18(21)25)9-11-5-7-12(19)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyHNGMSJQMNKLRPJ-UHFFFAOYSA-N
XLogP3.11
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 174663253
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051049
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 59481233
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481251
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
CID 59481294
2-[1-[[4-(fluoromethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 70961351
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
methyl 5-amino-3-(ethylamino)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 102809042
2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62745063
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid (CID 69095648) is 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid is CCc1sc(-n2cnn(Cc3ccc(F)cc3)c2=O)c(CC)c1C(=O)O.
What is the InChIKey of 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is HNGMSJQMNKLRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-3-13-15(17(23)24)14(4-2)26-16(13)21-10-20-22(18(21)25)9-11-5-7-12(19)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,23,24).
What are the key properties of 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid?
2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 69095648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).