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

C20H22N4O2S — CID 71521715

IUPAC3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C20H22N4O2S/c1-25-16-7-4-8-17(12-16)26-14-19-22-23-20(27-18-9-2-3-10-18)24(19)15-6-5-11-21-13-15/h4-8,11-13,18H,2-3,9-10,14H2,1H3
InChIKeyFUKOZPVZLZEMQM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.28
Rot. Bonds7

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

3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521715) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71521715
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCOc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C20H22N4O2S/c1-25-16-7-4-8-17(12-16)26-14-19-22-23-20(27-18-9-2-3-10-18)24(19)15-6-5-11-21-13-15/h4-8,11-13,18H,2-3,9-10,14H2,1H3
InChIKeyFUKOZPVZLZEMQM-UHFFFAOYSA-N
XLogP4.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
5-Nitro-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 1327659
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
2-methoxy-5-(3-methyl-5-(3-phenoxyazetidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225083
3-[4-[(5-Cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 132118455
2-[4-(2-Ethoxy-phenyl)-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diethyl-acetamide
CID 656177
propan-2-yl {[4-(4-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 667271
(R)-2-methoxy-5-(3-methyl-5-(3-phenoxypyrrolidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 46225049
3-[3-Cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
CID 71520306
3-[3-[(4-Bromo-3-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520307
3-[3-[(3-Chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520309

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (CID 71521715) is 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is COc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is FUKOZPVZLZEMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-25-16-7-4-8-17(12-16)26-14-19-22-23-20(27-18-9-2-3-10-18)24(19)15-6-5-11-21-13-15/h4-8,11-13,18H,2-3,9-10,14H2,1H3.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 382.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).