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

C20H22N4OS — CID 71521794

IUPAC3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C20H22N4OS/c1-15-8-10-17(11-9-15)25-14-19-22-23-20(26-18-6-2-3-7-18)24(19)16-5-4-12-21-13-16/h4-5,8-13,18H,2-3,6-7,14H2,1H3
InChIKeyLDXQMINQTYKHHC-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.58
Rot. Bonds6

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

3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71521794) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71521794
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESCc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C20H22N4OS/c1-15-8-10-17(11-9-15)25-14-19-22-23-20(26-18-6-2-3-7-18)24(19)16-5-4-12-21-13-16/h4-5,8-13,18H,2-3,6-7,14H2,1H3
InChIKeyLDXQMINQTYKHHC-UHFFFAOYSA-N
XLogP4.58
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (CID 71521794) is 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is LDXQMINQTYKHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15-8-10-17(11-9-15)25-14-19-22-23-20(26-18-6-2-3-7-18)24(19)16-5-4-12-21-13-16/h4-5,8-13,18H,2-3,6-7,14H2,1H3.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 366.49 g/mol, XLogP of 4.58, 6 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-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71521794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).