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

C20H16IN5S — CID 71516215

IUPAC2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESIc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1
InChIInChI=1S/C20H16IN5S/c21-17-8-6-15(7-9-17)14-27-20-25-24-19(18-5-1-2-11-23-18)26(20)13-16-4-3-10-22-12-16/h1-12H,13-14H2
InChIKeyBDJMNLAKSOUCGL-UHFFFAOYSA-N
MW485.35 g/mol
LogP4.68
Rot. Bonds6

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

2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 71516215) has the molecular formula C20H16IN5S and a molecular weight of 485.35 g/mol. Its IUPAC name is 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID71516215
Molecular FormulaC20H16IN5S
Molecular Weight485.35 g/mol
Exact Mass485.02
IUPAC Name2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESIc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1
InChIInChI=1S/C20H16IN5S/c21-17-8-6-15(7-9-17)14-27-20-25-24-19(18-5-1-2-11-23-18)26(20)13-16-4-3-10-22-12-16/h1-12H,13-14H2
InChIKeyBDJMNLAKSOUCGL-UHFFFAOYSA-N
XLogP4.68
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 71516215) is 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1.
What is the InChIKey of 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is BDJMNLAKSOUCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN5S/c21-17-8-6-15(7-9-17)14-27-20-25-24-19(18-5-1-2-11-23-18)26(20)13-16-4-3-10-22-12-16/h1-12H,13-14H2.
What are the key properties of 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 485.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-iodophenyl)methylsulfanyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 71516215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).