4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione

C13H18N4S — CID 82452087

IUPAC4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2ccc(C)nc2C)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-5-9(3)17-12(15-16-13(17)18)11-7-6-8(2)14-10(11)4/h6-7,9H,5H2,1-4H3,(H,16,18)
InChIKeySLBYZKNXWJTASY-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.59
Rot. Bonds3

About 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione

4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione (PubChem CID 82452087) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
PubChem CID82452087
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)n1c(-c2ccc(C)nc2C)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-5-9(3)17-12(15-16-13(17)18)11-7-6-8(2)14-10(11)4/h6-7,9H,5H2,1-4H3,(H,16,18)
InChIKeySLBYZKNXWJTASY-UHFFFAOYSA-N
XLogP3.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82433556
1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82524513
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113486553
N-butan-2-yl-4-(2,6-dimethyl-3-pyridinyl)-1,3-thiazol-2-amine
CID 82452103
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 61460905
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione (CID 82452087) is 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione is CCC(C)n1c(-c2ccc(C)nc2C)n[nH]c1=S.
What is the InChIKey of 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SLBYZKNXWJTASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-5-9(3)17-12(15-16-13(17)18)11-7-6-8(2)14-10(11)4/h6-7,9H,5H2,1-4H3,(H,16,18).
What are the key properties of 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 262.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82452087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).