ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate

C25H24N4O3S — CID 32800285

IUPACethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)nc1
InChIInChI=1S/C25H24N4O3S/c1-3-32-24(30)19-13-14-22(26-17-19)33-25-28-27-23(20-11-7-8-12-21(20)31-2)29(25)16-15-18-9-5-4-6-10-18/h4-14,17H,3,15-16H2,1-2H3
InChIKeyLELXMCUNRZWOPP-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.92
Rot. Bonds9

About ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate

ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate (PubChem CID 32800285) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
PubChem CID32800285
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Nameethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)nc1
InChIInChI=1S/C25H24N4O3S/c1-3-32-24(30)19-13-14-22(26-17-19)33-25-28-27-23(20-11-7-8-12-21(20)31-2)29(25)16-15-18-9-5-4-6-10-18/h4-14,17H,3,15-16H2,1-2H3
InChIKeyLELXMCUNRZWOPP-UHFFFAOYSA-N
XLogP4.92
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 71898822
1-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4813024
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509556
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16509562
ethyl 6-(1-benzylimidazol-2-yl)sulfanylpyridine-3-carboxylate
CID 31536166
N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46829167
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31254377
6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24576719
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35719511
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate (CID 32800285) is ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nnc(-c3ccccc3OC)n2CCc2ccccc2)nc1.
What is the InChIKey of ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate?
The InChIKey is LELXMCUNRZWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-32-24(30)19-13-14-22(26-17-19)33-25-28-27-23(20-11-7-8-12-21(20)31-2)29(25)16-15-18-9-5-4-6-10-18/h4-14,17H,3,15-16H2,1-2H3.
What are the key properties of ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate?
ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 32800285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).