3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C8H16N4OS — CID 16768173

IUPAC3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C8H16N4OS/c1-11(2)7-9-10-8(14)12(7)5-4-6-13-3/h4-6H2,1-3H3,(H,10,14)
InChIKeyKZEBVLSGAOENFN-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.04
Rot. Bonds5

About 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16768173) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID16768173
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C8H16N4OS/c1-11(2)7-9-10-8(14)12(7)5-4-6-13-3/h4-6H2,1-3H3,(H,10,14)
InChIKeyKZEBVLSGAOENFN-UHFFFAOYSA-N
XLogP1.04
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 16768173) is 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is COCCCn1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KZEBVLSGAOENFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-11(2)7-9-10-8(14)12(7)5-4-6-13-3/h4-6H2,1-3H3,(H,10,14).
What are the key properties of 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 216.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).