2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

C16H14Cl2N4S — CID 2024095

IUPAC2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1
InChIInChI=1S/C16H14Cl2N4S/c1-2-22-15(14-5-3-4-8-19-14)20-21-16(22)23-10-11-6-7-12(17)13(18)9-11/h3-9H,2,10H2,1H3
InChIKeyFRWYEHCASGTKNU-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.96
Rot. Bonds5

About 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2024095) has the molecular formula C16H14Cl2N4S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2024095
Molecular FormulaC16H14Cl2N4S
Molecular Weight365.29 g/mol
Exact Mass364.03
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1
InChIInChI=1S/C16H14Cl2N4S/c1-2-22-15(14-5-3-4-8-19-14)20-21-16(22)23-10-11-6-7-12(17)13(18)9-11/h3-9H,2,10H2,1H3
InChIKeyFRWYEHCASGTKNU-UHFFFAOYSA-N
XLogP4.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 2024095) is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FRWYEHCASGTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4S/c1-2-22-15(14-5-3-4-8-19-14)20-21-16(22)23-10-11-6-7-12(17)13(18)9-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 365.29 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2024095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).