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

C10H10Cl2N4S — CID 134097079

IUPAC3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(Cl)nc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H10Cl2N4S/c1-2-3-16-9(14-15-10(16)17)6-4-7(11)13-8(12)5-6/h4-5H,2-3H2,1H3,(H,15,17)
InChIKeyUKEGLKZPCHZRLE-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.72
Rot. Bonds3

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

3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 134097079) has the molecular formula C10H10Cl2N4S and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID134097079
Molecular FormulaC10H10Cl2N4S
Molecular Weight289.19 g/mol
Exact Mass288.00
IUPAC Name3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2cc(Cl)nc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H10Cl2N4S/c1-2-3-16-9(14-15-10(16)17)6-4-7(11)13-8(12)5-6/h4-5H,2-3H2,1H3,(H,15,17)
InChIKeyUKEGLKZPCHZRLE-UHFFFAOYSA-N
XLogP3.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.72
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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Related Compounds

3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 134097079) is 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2cc(Cl)nc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UKEGLKZPCHZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4S/c1-2-3-16-9(14-15-10(16)17)6-4-7(11)13-8(12)5-6/h4-5H,2-3H2,1H3,(H,15,17).
What are the key properties of 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.19 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 134097079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).