3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine

C25H24N4OS — CID 71521032

IUPAC3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C25H24N4OS/c1-2-7-19(8-3-1)20-12-14-22(15-13-20)30-18-24-27-28-25(31-23-10-4-5-11-23)29(24)21-9-6-16-26-17-21/h1-3,6-9,12-17,23H,4-5,10-11,18H2
InChIKeyGSNDNCSKSYEXGK-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.94
Rot. Bonds7

About 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine

3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521032) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71521032
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C25H24N4OS/c1-2-7-19(8-3-1)20-12-14-22(15-13-20)30-18-24-27-28-25(31-23-10-4-5-11-23)29(24)21-9-6-16-26-17-21/h1-3,6-9,12-17,23H,4-5,10-11,18H2
InChIKeyGSNDNCSKSYEXGK-UHFFFAOYSA-N
XLogP5.94
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine with MolForge

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Related Compounds

Nms-873
CID 71521142
4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
4-(((4-(4-Ethoxy-PH)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)ME)benzonitrile
CID 662145
5-Nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 1327659
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
2-[[4-(2-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3244328
5-[3-(4-Ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11486351
2-methoxy-5-(3-(methoxymethyl)-5-(4-(o-tolyloxy)piperidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 11502419
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
5-(3-(4-ethoxy-3-methylphenyl)-5-(ethoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 44579399
5-[3-(4-Ethoxy-3-methylphenyl)-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579400

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (CID 71521032) is 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is GSNDNCSKSYEXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-2-7-19(8-3-1)20-12-14-22(15-13-20)30-18-24-27-28-25(31-23-10-4-5-11-23)29(24)21-9-6-16-26-17-21/h1-3,6-9,12-17,23H,4-5,10-11,18H2.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 428.56 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[(4-phenylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).