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

C21H23ClN4OS — CID 71520308

IUPAC3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc(C)c1Cl
InChIInChI=1S/C21H23ClN4OS/c1-14-10-17(11-15(2)20(14)22)27-13-19-24-25-21(28-18-7-3-4-8-18)26(19)16-6-5-9-23-12-16/h5-6,9-12,18H,3-4,7-8,13H2,1-2H3
InChIKeyOJYCLLABLJLPEC-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.55
Rot. Bonds6

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

3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520308) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
PubChem CID71520308
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc(C)c1Cl
InChIInChI=1S/C21H23ClN4OS/c1-14-10-17(11-15(2)20(14)22)27-13-19-24-25-21(28-18-7-3-4-8-18)26(19)16-6-5-9-23-12-16/h5-6,9-12,18H,3-4,7-8,13H2,1-2H3
InChIKeyOJYCLLABLJLPEC-UHFFFAOYSA-N
XLogP5.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (CID 71520308) is 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc(C)c1Cl.
What is the InChIKey of 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The InChIKey is OJYCLLABLJLPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-14-10-17(11-15(2)20(14)22)27-13-19-24-25-21(28-18-7-3-4-8-18)26(19)16-6-5-9-23-12-16/h5-6,9-12,18H,3-4,7-8,13H2,1-2H3.
What are the key properties of 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine has a molecular weight of 414.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).