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

C19H18Cl2N4OS — CID 71520306

IUPAC3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESClc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-16-8-7-14(10-17(16)21)26-12-18-23-24-19(27-15-5-1-2-6-15)25(18)13-4-3-9-22-11-13/h3-4,7-11,15H,1-2,5-6,12H2
InChIKeyIKNOVRMNDQLJHP-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.58
Rot. Bonds6

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

3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520306) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71520306
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
SMILESClc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl
InChIInChI=1S/C19H18Cl2N4OS/c20-16-8-7-14(10-17(16)21)26-12-18-23-24-19(27-15-5-1-2-6-15)25(18)13-4-3-9-22-11-13/h3-4,7-11,15H,1-2,5-6,12H2
InChIKeyIKNOVRMNDQLJHP-UHFFFAOYSA-N
XLogP5.58
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.58
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-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine (CID 71520306) is 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is Clc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1Cl.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is IKNOVRMNDQLJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c20-16-8-7-14(10-17(16)21)26-12-18-23-24-19(27-15-5-1-2-6-15)25(18)13-4-3-9-22-11-13/h3-4,7-11,15H,1-2,5-6,12H2.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 421.35 g/mol, XLogP of 5.58, 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-[(3,4-dichlorophenoxy)methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).