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

C22H17Cl3N4O2S — CID 19488898

IUPAC4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cl)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c1
InChIInChI=1S/C22H17Cl3N4O2S/c1-13-2-4-17(24)19(6-13)31-10-15-8-20(32-11-15)21(30)27-22-26-12-29(28-22)9-14-3-5-16(23)18(25)7-14/h2-8,11-12H,9-10H2,1H3,(H,27,28,30)
InChIKeyHLLGPTSWVHXPHK-UHFFFAOYSA-N
MW507.83 g/mol
LogP6.49
Rot. Bonds7

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

4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19488898) has the molecular formula C22H17Cl3N4O2S and a molecular weight of 507.83 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID19488898
Molecular FormulaC22H17Cl3N4O2S
Molecular Weight507.83 g/mol
Exact Mass506.01
IUPAC Name4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(Cl)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c1
InChIInChI=1S/C22H17Cl3N4O2S/c1-13-2-4-17(24)19(6-13)31-10-15-8-20(32-11-15)21(30)27-22-26-12-29(28-22)9-14-3-5-16(23)18(25)7-14/h2-8,11-12H,9-10H2,1H3,(H,27,28,30)
InChIKeyHLLGPTSWVHXPHK-UHFFFAOYSA-N
XLogP6.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483651
4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503147
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
4-[(2,4-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19483649
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709
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]-1,2,4-triazol-3-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19501264
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503171
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491217
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490729

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19488898) is 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is Cc1ccc(Cl)c(OCc2csc(C(=O)Nc3ncn(Cc4ccc(Cl)c(Cl)c4)n3)c2)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is HLLGPTSWVHXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O2S/c1-13-2-4-17(24)19(6-13)31-10-15-8-20(32-11-15)21(30)27-22-26-12-29(28-22)9-14-3-5-16(23)18(25)7-14/h2-8,11-12H,9-10H2,1H3,(H,27,28,30).
What are the key properties of 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 507.83 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19488898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).