N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

C23H27N5O3S — CID 69370009

IUPACN-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(OCC)c3)c2CSC)cc1
InChIInChI=1S/C23H27N5O3S/c1-4-24-22(29)17-9-11-18(12-10-17)28-20(15-32-3)21(26-27-28)23(30)25-14-16-7-6-8-19(13-16)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyFYRXLPUFXBMFLB-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.21
Rot. Bonds10

About N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 69370009) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
PubChem CID69370009
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(OCC)c3)c2CSC)cc1
InChIInChI=1S/C23H27N5O3S/c1-4-24-22(29)17-9-11-18(12-10-17)28-20(15-32-3)21(26-27-28)23(30)25-14-16-7-6-8-19(13-16)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyFYRXLPUFXBMFLB-UHFFFAOYSA-N
XLogP3.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
4-(3,5-dimethylpyrazol-1-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 55801026
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
CID 87481331
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
N-[(3-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 92683249

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (CID 69370009) is N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(OCC)c3)c2CSC)cc1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is FYRXLPUFXBMFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-4-24-22(29)17-9-11-18(12-10-17)28-20(15-32-3)21(26-27-28)23(30)25-14-16-7-6-8-19(13-16)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69370009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).