4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C12H20N6S — CID 6420902

IUPAC4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2CCCN(C)C)n(C)n1
InChIInChI=1S/C12H20N6S/c1-9-8-10(17(4)15-9)11-13-14-12(19)18(11)7-5-6-16(2)3/h8H,5-7H2,1-4H3,(H,14,19)
InChIKeyREYBVVKPQZZJLG-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.60
Rot. Bonds5

About 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6420902) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6420902
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2CCCN(C)C)n(C)n1
InChIInChI=1S/C12H20N6S/c1-9-8-10(17(4)15-9)11-13-14-12(19)18(11)7-5-6-16(2)3/h8H,5-7H2,1-4H3,(H,14,19)
InChIKeyREYBVVKPQZZJLG-UHFFFAOYSA-N
XLogP1.60
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.60
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-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6420902) is 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2CCCN(C)C)n(C)n1.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is REYBVVKPQZZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-9-8-10(17(4)15-9)11-13-14-12(19)18(11)7-5-6-16(2)3/h8H,5-7H2,1-4H3,(H,14,19).
What are the key properties of 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 280.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).