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

C23H20Cl2N4O2S — CID 19483651

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c(C)c1
InChIInChI=1S/C23H20Cl2N4O2S/c1-14-3-6-20(15(2)7-14)31-11-17-9-21(32-12-17)22(30)27-23-26-13-29(28-23)10-16-4-5-18(24)19(25)8-16/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30)
InChIKeyYFEOMUFDPOXOJJ-UHFFFAOYSA-N
MW487.41 g/mol
LogP6.14
Rot. Bonds7

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

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483651) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19483651
Molecular FormulaC23H20Cl2N4O2S
Molecular Weight487.41 g/mol
Exact Mass486.07
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c(C)c1
InChIInChI=1S/C23H20Cl2N4O2S/c1-14-3-6-20(15(2)7-14)31-11-17-9-21(32-12-17)22(30)27-23-26-13-29(28-23)10-16-4-5-18(24)19(25)8-16/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30)
InChIKeyYFEOMUFDPOXOJJ-UHFFFAOYSA-N
XLogP6.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19488898
4-[(2,4-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19483649
4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503147
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19501264
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19489124
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483502
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483503
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490729
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503171
N-(4-acetamidophenyl)-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483514

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19483651) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c(C)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is YFEOMUFDPOXOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-14-3-6-20(15(2)7-14)31-11-17-9-21(32-12-17)22(30)27-23-26-13-29(28-23)10-16-4-5-18(24)19(25)8-16/h3-9,12-13H,10-11H2,1-2H3,(H,27,28,30).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 487.41 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).