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

C9H18N4OS — CID 16768326

IUPAC3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C9H18N4OS/c1-4-14-7-5-6-13-8(12(2)3)10-11-9(13)15/h4-7H2,1-3H3,(H,11,15)
InChIKeyZXOXDMWUTLVTEL-UHFFFAOYSA-N
MW230.34 g/mol
LogP1.43
Rot. Bonds6

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

3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16768326) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID16768326
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C9H18N4OS/c1-4-14-7-5-6-13-8(12(2)3)10-11-9(13)15/h4-7H2,1-3H3,(H,11,15)
InChIKeyZXOXDMWUTLVTEL-UHFFFAOYSA-N
XLogP1.43
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 51.43
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-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (CID 16768326) is 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is CCOCCCn1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXOXDMWUTLVTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-4-14-7-5-6-13-8(12(2)3)10-11-9(13)15/h4-7H2,1-3H3,(H,11,15).
What are the key properties of 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 230.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).