methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H17FN4O3S — CID 26466549

IUPACmethyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)sc(C)c1C
InChIInChI=1S/C18H17FN4O3S/c1-9-10(2)27-17(14(9)18(25)26-4)21-16(24)15-20-11(3)23(22-15)13-7-5-12(19)6-8-13/h5-8H,1-4H3,(H,21,24)
InChIKeyKKHYSQWJMMDXPW-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26466549) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID26466549
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)sc(C)c1C
InChIInChI=1S/C18H17FN4O3S/c1-9-10(2)27-17(14(9)18(25)26-4)21-16(24)15-20-11(3)23(22-15)13-7-5-12(19)6-8-13/h5-8H,1-4H3,(H,21,24)
InChIKeyKKHYSQWJMMDXPW-UHFFFAOYSA-N
XLogP3.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(5-fluoro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 33075863
methyl 2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60599648
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 25333145
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971
1-(4-fluorophenyl)-5-methyl-N-(2-phenylphenyl)-1,2,4-triazole-3-carboxamide
CID 24508971
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
N-(2-fluoro-5-nitrophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55433917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 26466549) is methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)sc(C)c1C.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KKHYSQWJMMDXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-9-10(2)27-17(14(9)18(25)26-4)21-16(24)15-20-11(3)23(22-15)13-7-5-12(19)6-8-13/h5-8H,1-4H3,(H,21,24).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26466549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).