3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione

C11H12Cl2N4S — CID 139350412

IUPAC3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H12Cl2N4S/c1-6(3-10-15-16-11(18)17(10)2)7-4-8(12)14-9(13)5-7/h4-6H,3H2,1-2H3,(H,16,18)
InChIKeyKIYVEYXOBUDEFX-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.53
Rot. Bonds3

About 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 139350412) has the molecular formula C11H12Cl2N4S and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID139350412
Molecular FormulaC11H12Cl2N4S
Molecular Weight303.22 g/mol
Exact Mass302.02
IUPAC Name3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H12Cl2N4S/c1-6(3-10-15-16-11(18)17(10)2)7-4-8(12)14-9(13)5-7/h4-6H,3H2,1-2H3,(H,16,18)
InChIKeyKIYVEYXOBUDEFX-UHFFFAOYSA-N
XLogP3.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 139350412) is 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is CC(Cc1n[nH]c(=S)n1C)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KIYVEYXOBUDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4S/c1-6(3-10-15-16-11(18)17(10)2)7-4-8(12)14-9(13)5-7/h4-6H,3H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.22 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).