4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione

C13H19N5S2 — CID 82515565

IUPAC4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1Cc1nc(-c2n[nH]c(=S)n2C)cs1
InChIInChI=1S/C13H19N5S2/c1-9-5-3-4-6-18(9)7-11-14-10(8-20-11)12-15-16-13(19)17(12)2/h8-9H,3-7H2,1-2H3,(H,16,19)
InChIKeyGBHVJJOYZHVHGL-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.98
Rot. Bonds3

About 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 82515565) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID82515565
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1Cc1nc(-c2n[nH]c(=S)n2C)cs1
InChIInChI=1S/C13H19N5S2/c1-9-5-3-4-6-18(9)7-11-14-10(8-20-11)12-15-16-13(19)17(12)2/h8-9H,3-7H2,1-2H3,(H,16,19)
InChIKeyGBHVJJOYZHVHGL-UHFFFAOYSA-N
XLogP2.98
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 82515565) is 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is CC1CCCCN1Cc1nc(-c2n[nH]c(=S)n2C)cs1.
What is the InChIKey of 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GBHVJJOYZHVHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-9-5-3-4-6-18(9)7-11-14-10(8-20-11)12-15-16-13(19)17(12)2/h8-9H,3-7H2,1-2H3,(H,16,19).
What are the key properties of 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 309.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82515565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).