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

C25H26N6O2S — CID 69370655

IUPAC1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(-n4cccc4)c3)c2CSC)cc1
InChIInChI=1S/C25H26N6O2S/c1-3-26-24(32)19-9-11-20(12-10-19)31-22(17-34-2)23(28-29-31)25(33)27-16-18-7-6-8-21(15-18)30-13-4-5-14-30/h4-15H,3,16-17H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyLYVSSGCKHCUQRF-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.60
Rot. Bonds9

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

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide (PubChem CID 69370655) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
PubChem CID69370655
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(-n4cccc4)c3)c2CSC)cc1
InChIInChI=1S/C25H26N6O2S/c1-3-26-24(32)19-9-11-20(12-10-19)31-22(17-34-2)23(28-29-31)25(33)27-16-18-7-6-8-21(15-18)30-13-4-5-14-30/h4-15H,3,16-17H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyLYVSSGCKHCUQRF-UHFFFAOYSA-N
XLogP3.60
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
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
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
CID 68516115
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 55801473
1-[3-(methylsulfanylmethyl)phenyl]pyrrole
CID 130139599
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide (CID 69370655) is 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCc3cccc(-n4cccc4)c3)c2CSC)cc1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is LYVSSGCKHCUQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-3-26-24(32)19-9-11-20(12-10-19)31-22(17-34-2)23(28-29-31)25(33)27-16-18-7-6-8-21(15-18)30-13-4-5-14-30/h4-15H,3,16-17H2,1-2H3,(H,26,32)(H,27,33).
What are the key properties of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 69370655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).