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

C12H12Cl2N4OS — CID 155190658

IUPAC3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CC2(c3cc(Cl)nc(Cl)c3)COC2)n[nH]c1=S
InChIInChI=1S/C12H12Cl2N4OS/c1-18-10(16-17-11(18)20)4-12(5-19-6-12)7-2-8(13)15-9(14)3-7/h2-3H,4-6H2,1H3,(H,17,20)
InChIKeyFTCGHDZTJATISU-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.69
Rot. Bonds3

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

3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 155190658) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID155190658
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC Name3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CC2(c3cc(Cl)nc(Cl)c3)COC2)n[nH]c1=S
InChIInChI=1S/C12H12Cl2N4OS/c1-18-10(16-17-11(18)20)4-12(5-19-6-12)7-2-8(13)15-9(14)3-7/h2-3H,4-6H2,1H3,(H,17,20)
InChIKeyFTCGHDZTJATISU-UHFFFAOYSA-N
XLogP2.69
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-[1-(2,6-dichloro-4-pyridinyl)-3,3-difluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 168835254
3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 171854168
3-[(2,6-dichloro-4-pyridinyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 177951495
3-[(2R)-2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 139350408
3-[2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 139350412
1-[[2-[3-(2,6-Dichloro-4-pyridinyl)oxetan-3-yl]acetyl]amino]-1-methylthiourea
CID 155190716
3-[(2S)-2-(2,6-dichloro-4-pyridinyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 167421082
3-[6-(2,6-dichloro-4-pyridinyl)-2-oxaspiro[3.3]heptan-6-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 168263088
3-[1-(2,6-dichloro-4-pyridinyl)-3-methylidenecyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 168835230
N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide
CID 169179318
2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179540
3-[1-(2,6-dichloro-4-pyridinyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 169179632

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 155190658) is 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CC2(c3cc(Cl)nc(Cl)c3)COC2)n[nH]c1=S.
What is the InChIKey of 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FTCGHDZTJATISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-18-10(16-17-11(18)20)4-12(5-19-6-12)7-2-8(13)15-9(14)3-7/h2-3H,4-6H2,1H3,(H,17,20).
What are the key properties of 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 331.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).