4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H15ClN4OS — CID 2105283

IUPAC4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-5-3-2-4-13(14)17/h2-9H,10-11H2,1H3
InChIKeyRSCGYCXDXYXZMC-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.70
Rot. Bonds6

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

4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2105283) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2105283
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1
InChIInChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-5-3-2-4-13(14)17/h2-9H,10-11H2,1H3
InChIKeyRSCGYCXDXYXZMC-UHFFFAOYSA-N
XLogP3.70
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 2105283) is 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RSCGYCXDXYXZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-11-10-22-14-5-3-2-4-13(14)17/h2-9H,10-11H2,1H3.
What are the key properties of 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 346.84 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).