N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide

C25H26N4O2S — CID 19489124

IUPACN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)n2)c1
InChIInChI=1S/C25H26N4O2S/c1-16-6-5-7-20(9-16)12-29-15-26-25(28-29)27-24(30)23-11-21(14-32-23)13-31-22-10-17(2)8-18(3)19(22)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28,30)
InChIKeyXUKYSFXZBVYRFQ-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.45
Rot. Bonds7

About N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19489124) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19489124
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)n2)c1
InChIInChI=1S/C25H26N4O2S/c1-16-6-5-7-20(9-16)12-29-15-26-25(28-29)27-24(30)23-11-21(14-32-23)13-31-22-10-17(2)8-18(3)19(22)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28,30)
InChIKeyXUKYSFXZBVYRFQ-UHFFFAOYSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490728
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483651
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-[(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-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503147
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
4-[(3,5-dimethylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19505520
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19489061
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19489124) is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3cc(COc4cc(C)cc(C)c4C)cs3)n2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is XUKYSFXZBVYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16-6-5-7-20(9-16)12-29-15-26-25(28-29)27-24(30)23-11-21(14-32-23)13-31-22-10-17(2)8-18(3)19(22)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28,30).
What are the key properties of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).