ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H20Cl2N4O3S — CID 155422239

IUPACethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H20Cl2N4O3S/c1-3-33-24(31)22-23(30(29-28-22)14-15-7-10-17(32-2)11-8-15)34-21-6-4-5-20(27-21)16-9-12-18(25)19(26)13-16/h4-13H,3,14H2,1-2H3
InChIKeyMLPOLEGPZJRSIH-UHFFFAOYSA-N
MW515.42 g/mol
LogP6.03
Rot. Bonds8

About ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422239) has the molecular formula C24H20Cl2N4O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422239
Molecular FormulaC24H20Cl2N4O3S
Molecular Weight515.42 g/mol
Exact Mass514.06
IUPAC Nameethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C24H20Cl2N4O3S/c1-3-33-24(31)22-23(30(29-28-22)14-15-7-10-17(32-2)11-8-15)34-21-6-4-5-20(27-21)16-9-12-18(25)19(26)13-16/h4-13H,3,14H2,1-2H3
InChIKeyMLPOLEGPZJRSIH-UHFFFAOYSA-N
XLogP6.03
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422239) is ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1cccc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is MLPOLEGPZJRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S/c1-3-33-24(31)22-23(30(29-28-22)14-15-7-10-17(32-2)11-8-15)34-21-6-4-5-20(27-21)16-9-12-18(25)19(26)13-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 515.42 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).