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

C20H15Cl2N5S — CID 45479184

IUPAC2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1Cl
InChIInChI=1S/C20H15Cl2N5S/c21-16-7-6-14(10-17(16)22)13-28-20-26-25-19(18-5-1-2-9-24-18)27(20)12-15-4-3-8-23-11-15/h1-11H,12-13H2
InChIKeyRAAKJXGYTXLCLM-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.38
Rot. Bonds6

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

2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 45479184) has the molecular formula C20H15Cl2N5S and a molecular weight of 428.35 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID45479184
Molecular FormulaC20H15Cl2N5S
Molecular Weight428.35 g/mol
Exact Mass427.04
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1Cl
InChIInChI=1S/C20H15Cl2N5S/c21-16-7-6-14(10-17(16)22)13-28-20-26-25-19(18-5-1-2-9-24-18)27(20)12-15-4-3-8-23-11-15/h1-11H,12-13H2
InChIKeyRAAKJXGYTXLCLM-UHFFFAOYSA-N
XLogP5.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 45479184) is 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1Cl.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RAAKJXGYTXLCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5S/c21-16-7-6-14(10-17(16)22)13-28-20-26-25-19(18-5-1-2-9-24-18)27(20)12-15-4-3-8-23-11-15/h1-11H,12-13H2.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 428.35 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 45479184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).