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

C12H11Cl2FN4S — CID 171854168

IUPAC3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)C2)n[nH]c1=S
InChIInChI=1S/C12H11Cl2FN4S/c1-19-10(17-18-11(19)20)12(4-7(15)5-12)6-2-8(13)16-9(14)3-6/h2-3,7H,4-5H2,1H3,(H,18,20)
InChIKeyUSKNOZQXXMACHD-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.60
Rot. Bonds2

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

3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 171854168) has the molecular formula C12H11Cl2FN4S and a molecular weight of 333.22 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID171854168
Molecular FormulaC12H11Cl2FN4S
Molecular Weight333.22 g/mol
Exact Mass332.01
IUPAC Name3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)C2)n[nH]c1=S
InChIInChI=1S/C12H11Cl2FN4S/c1-19-10(17-18-11(19)20)12(4-7(15)5-12)6-2-8(13)16-9(14)3-6/h2-3,7H,4-5H2,1H3,(H,18,20)
InChIKeyUSKNOZQXXMACHD-UHFFFAOYSA-N
XLogP3.60
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.60
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-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 171854168) is 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)C2)n[nH]c1=S.
What is the InChIKey of 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is USKNOZQXXMACHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4S/c1-19-10(17-18-11(19)20)12(4-7(15)5-12)6-2-8(13)16-9(14)3-6/h2-3,7H,4-5H2,1H3,(H,18,20).
What are the key properties of 3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.22 g/mol, XLogP of 3.60, 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-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 171854168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).