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

C12H10Cl2F2N4S — CID 168835254

IUPAC3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)(F)C2)n[nH]c1=S
InChIInChI=1S/C12H10Cl2F2N4S/c1-20-9(18-19-10(20)21)11(4-12(15,16)5-11)6-2-7(13)17-8(14)3-6/h2-3H,4-5H2,1H3,(H,19,21)
InChIKeyDJLNLOGPEJUQRE-UHFFFAOYSA-N
MW351.21 g/mol
LogP3.89
Rot. Bonds2

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

3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 168835254) has the molecular formula C12H10Cl2F2N4S and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID168835254
Molecular FormulaC12H10Cl2F2N4S
Molecular Weight351.21 g/mol
Exact Mass350.00
IUPAC Name3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)(F)C2)n[nH]c1=S
InChIInChI=1S/C12H10Cl2F2N4S/c1-20-9(18-19-10(20)21)11(4-12(15,16)5-11)6-2-7(13)17-8(14)3-6/h2-3H,4-5H2,1H3,(H,19,21)
InChIKeyDJLNLOGPEJUQRE-UHFFFAOYSA-N
XLogP3.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.89
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)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 168835254) is 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2(c3cc(Cl)nc(Cl)c3)CC(F)(F)C2)n[nH]c1=S.
What is the InChIKey of 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DJLNLOGPEJUQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F2N4S/c1-20-9(18-19-10(20)21)11(4-12(15,16)5-11)6-2-7(13)17-8(14)3-6/h2-3H,4-5H2,1H3,(H,19,21).
What are the key properties of 3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 351.21 g/mol, XLogP of 3.89, 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)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 168835254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).