2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

C21H16FN5O2S — CID 58816344

IUPAC2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)ccc1F
InChIInChI=1S/C21H16FN5O2S/c1-13-10-15(4-7-17(13)22)26-21(29)19-9-8-18(30-19)20(28)25-14-2-5-16(6-3-14)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29)
InChIKeyMDZLVPUDRCIYMH-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.28
Rot. Bonds5

About 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 58816344) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID58816344
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)ccc1F
InChIInChI=1S/C21H16FN5O2S/c1-13-10-15(4-7-17(13)22)26-21(29)19-9-8-18(30-19)20(28)25-14-2-5-16(6-3-14)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29)
InChIKeyMDZLVPUDRCIYMH-UHFFFAOYSA-N
XLogP4.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 37121264
2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816348
5-N-(1-methylpiperidin-4-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816387
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
5-N-(2,3-dihydro-1H-inden-2-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816238
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816312
5-(4-cyclopentylpiperazine-1-carbonyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 58816349
N-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37121591
2-(2-chlorophenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 49322472
2-methyl-5-(methylsulfamoyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55909075
5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545165

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (CID 58816344) is 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is Cc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)ccc1F.
What is the InChIKey of 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is MDZLVPUDRCIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-13-10-15(4-7-17(13)22)26-21(29)19-9-8-18(30-19)20(28)25-14-2-5-16(6-3-14)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29).
What are the key properties of 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 421.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).