3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine

C8H6Cl2N4S — CID 62885118

IUPAC3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
SMILESClc1ccc(Cl)c(CSc2ncn[nH]2)n1
InChIInChI=1S/C8H6Cl2N4S/c9-5-1-2-7(10)13-6(5)3-15-8-11-4-12-14-8/h1-2,4H,3H2,(H,11,12,14)
InChIKeyIVTUHXJXTOLGRC-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.80
Rot. Bonds3

About 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine

3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine (PubChem CID 62885118) has the molecular formula C8H6Cl2N4S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
PubChem CID62885118
Molecular FormulaC8H6Cl2N4S
Molecular Weight261.14 g/mol
Exact Mass259.97
IUPAC Name3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
SMILESClc1ccc(Cl)c(CSc2ncn[nH]2)n1
InChIInChI=1S/C8H6Cl2N4S/c9-5-1-2-7(10)13-6(5)3-15-8-11-4-12-14-8/h1-2,4H,3H2,(H,11,12,14)
InChIKeyIVTUHXJXTOLGRC-UHFFFAOYSA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine?
The IUPAC name of 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine (CID 62885118) is 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine.
What is the SMILES notation for 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine?
The canonical SMILES for 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine is Clc1ccc(Cl)c(CSc2ncn[nH]2)n1.
What is the InChIKey of 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine?
The InChIKey is IVTUHXJXTOLGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4S/c9-5-1-2-7(10)13-6(5)3-15-8-11-4-12-14-8/h1-2,4H,3H2,(H,11,12,14).
What are the key properties of 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine?
3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine has a molecular weight of 261.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine is sourced from PubChem (CID 62885118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).