4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide

C26H27N5O4S — CID 153339201

IUPAC4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NSCCc3ccccc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H27N5O4S/c1-4-35-22-15-8-12-19(27-22)24-28-29-25(26(32)30-36-17-16-18-10-6-5-7-11-18)31(24)23-20(33-2)13-9-14-21(23)34-3/h5-15H,4,16-17H2,1-3H3,(H,30,32)
InChIKeyRUPHBCMQNMKFQC-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.37
Rot. Bonds11

About 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide

4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide (PubChem CID 153339201) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide
PubChem CID153339201
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NSCCc3ccccc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H27N5O4S/c1-4-35-22-15-8-12-19(27-22)24-28-29-25(26(32)30-36-17-16-18-10-6-5-7-11-18)31(24)23-20(33-2)13-9-14-21(23)34-3/h5-15H,4,16-17H2,1-3H3,(H,30,32)
InChIKeyRUPHBCMQNMKFQC-UHFFFAOYSA-N
XLogP4.37
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 149448267
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 153339204
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfanylamino)-7H-imidazo[4,5-b]pyrazin-6-one
CID 146509372
benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate
CID 146463223
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
2-[4-chloro-1-(2,6-dimethoxyphenyl)imidazol-2-yl]-6-ethoxypyridine
CID 175183178
2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid
CID 146463222
4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazole-3-carboxylic acid
CID 175075529
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
CID 146463242
1-cyclopropyl-N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
CID 146509396
3-(cyclopropylsulfonylmethyl)-5-(2,6-dimethoxyphenyl)-6-(6-ethoxy-2-pyridinyl)imidazo[4,5-c]pyridazine
CID 165060125

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide (CID 153339201) is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide is CCOc1cccc(-c2nnc(C(=O)NSCCc3ccccc3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RUPHBCMQNMKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-4-35-22-15-8-12-19(27-22)24-28-29-25(26(32)30-36-17-16-18-10-6-5-7-11-18)31(24)23-20(33-2)13-9-14-21(23)34-3/h5-15H,4,16-17H2,1-3H3,(H,30,32).
What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide?
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153339201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).