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

C13H14Cl2N4S — CID 169179632

IUPAC3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cc(Cl)nc(Cl)c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C13H14Cl2N4S/c1-7-5-13(6-7,11-17-18-12(20)19(11)2)8-3-9(14)16-10(15)4-8/h3-4,7H,5-6H2,1-2H3,(H,18,20)
InChIKeyRIAVTWCMZZPZMD-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.90
Rot. Bonds2

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

3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 169179632) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID169179632
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cc(Cl)nc(Cl)c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C13H14Cl2N4S/c1-7-5-13(6-7,11-17-18-12(20)19(11)2)8-3-9(14)16-10(15)4-8/h3-4,7H,5-6H2,1-2H3,(H,18,20)
InChIKeyRIAVTWCMZZPZMD-UHFFFAOYSA-N
XLogP3.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.90
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-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 169179632) is 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is CC1CC(c2cc(Cl)nc(Cl)c2)(c2n[nH]c(=S)n2C)C1.
What is the InChIKey of 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RIAVTWCMZZPZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-7-5-13(6-7,11-17-18-12(20)19(11)2)8-3-9(14)16-10(15)4-8/h3-4,7H,5-6H2,1-2H3,(H,18,20).
What are the key properties of 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 329.26 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 169179632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).