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

C26H26N4O2S — CID 71520926

IUPAC3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-31-22-12-8-19(9-13-22)20-10-14-23(15-11-20)32-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3
InChIKeySNYGHLAZRGGCBG-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.95
Rot. Bonds8

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

3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520926) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71520926
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-31-22-12-8-19(9-13-22)20-10-14-23(15-11-20)32-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3
InChIKeySNYGHLAZRGGCBG-UHFFFAOYSA-N
XLogP5.95
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]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-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662679
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
3-[4-(2-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 651394
2-[[4-(2-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3244328
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4243094
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (CID 71520926) is 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is COc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is SNYGHLAZRGGCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-31-22-12-8-19(9-13-22)20-10-14-23(15-11-20)32-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 458.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).