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

C20H21ClN4OS — CID 71520309

IUPAC3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-14-8-9-16(11-18(14)21)26-13-19-23-24-20(27-17-6-2-3-7-17)25(19)15-5-4-10-22-12-15/h4-5,8-12,17H,2-3,6-7,13H2,1H3
InChIKeyLZULYXPBANLUMH-UHFFFAOYSA-N
MW400.94 g/mol
LogP5.24
Rot. Bonds6

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

3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520309) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
PubChem CID71520309
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-14-8-9-16(11-18(14)21)26-13-19-23-24-20(27-17-6-2-3-7-17)25(19)15-5-4-10-22-12-15/h4-5,8-12,17H,2-3,6-7,13H2,1H3
InChIKeyLZULYXPBANLUMH-UHFFFAOYSA-N
XLogP5.24
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (CID 71520309) is 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl.
What is the InChIKey of 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The InChIKey is LZULYXPBANLUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-14-8-9-16(11-18(14)21)26-13-19-23-24-20(27-17-6-2-3-7-17)25(19)15-5-4-10-22-12-15/h4-5,8-12,17H,2-3,6-7,13H2,1H3.
What are the key properties of 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine has a molecular weight of 400.94 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).