N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide

C23H20ClFN4O2S — CID 19471708

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)c1
InChIInChI=1S/C23H20ClFN4O2S/c1-14-3-4-15(2)20(7-14)31-11-16-8-21(32-12-16)22(30)27-23-26-13-29(28-23)10-17-5-6-18(25)9-19(17)24/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30)
InChIKeyJIPIQBRQGZEJGO-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.63
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19471708) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19471708
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)c1
InChIInChI=1S/C23H20ClFN4O2S/c1-14-3-4-15(2)20(7-14)31-11-16-8-21(32-12-16)22(30)27-23-26-13-29(28-23)10-17-5-6-18(25)9-19(17)24/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30)
InChIKeyJIPIQBRQGZEJGO-UHFFFAOYSA-N
XLogP5.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483406
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19488898
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495129
4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503147
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483651
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491217
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469549
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490728
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490729
4-[(2,4-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19483649
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495167

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19471708) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(C)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is JIPIQBRQGZEJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-14-3-4-15(2)20(7-14)31-11-16-8-21(32-12-16)22(30)27-23-26-13-29(28-23)10-17-5-6-18(25)9-19(17)24/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).