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

C11H22N4S — CID 3248469

IUPAC4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(CC)N(C)C)n[nH]c1=S
InChIInChI=1S/C11H22N4S/c1-5-7-8-15-10(12-13-11(15)16)9(6-2)14(3)4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyBBXXCLXQSSWSIT-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.75
Rot. Bonds6

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

4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3248469) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID3248469
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C(CC)N(C)C)n[nH]c1=S
InChIInChI=1S/C11H22N4S/c1-5-7-8-15-10(12-13-11(15)16)9(6-2)14(3)4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyBBXXCLXQSSWSIT-UHFFFAOYSA-N
XLogP2.75
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (CID 3248469) is 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is CCCCn1c(C(CC)N(C)C)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BBXXCLXQSSWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-7-8-15-10(12-13-11(15)16)9(6-2)14(3)4/h9H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 242.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3248469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).