1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide

C27H28N6O3S — CID 69372432

IUPAC1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccnc(OCc4ccccc4)c3)c2CSC)cc1
InChIInChI=1S/C27H28N6O3S/c1-3-28-26(34)21-9-11-22(12-10-21)33-23(18-37-2)25(31-32-33)27(35)30-16-20-13-14-29-24(15-20)36-17-19-7-5-4-6-8-19/h4-15H,3,16-18H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyLJLCKQDRAYOYCL-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.78
Rot. Bonds11

About 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 69372432) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID69372432
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccnc(OCc4ccccc4)c3)c2CSC)cc1
InChIInChI=1S/C27H28N6O3S/c1-3-28-26(34)21-9-11-22(12-10-21)33-23(18-37-2)25(31-32-33)27(35)30-16-20-13-14-29-24(15-20)36-17-19-7-5-4-6-8-19/h4-15H,3,16-18H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyLJLCKQDRAYOYCL-UHFFFAOYSA-N
XLogP3.78
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzamide
CID 46466541
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
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
N-ethyl-2-phenylmethoxypyridine-4-carboxamide
CID 47366269
N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-(trifluoromethyl)benzamide
CID 46469686
N-[(2-phenylmethoxy-4-pyridinyl)methyl]furan-3-carboxamide
CID 46475605
4-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]benzamide
CID 55716054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide (CID 69372432) is 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccnc(OCc4ccccc4)c3)c2CSC)cc1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is LJLCKQDRAYOYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-3-28-26(34)21-9-11-22(12-10-21)33-23(18-37-2)25(31-32-33)27(35)30-16-20-13-14-29-24(15-20)36-17-19-7-5-4-6-8-19/h4-15H,3,16-18H2,1-2H3,(H,28,34)(H,30,35).
What are the key properties of 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 69372432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).