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

C10H20N4OS — CID 16768059

IUPAC3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C10H20N4OS/c1-4-13(5-2)9-11-12-10(16)14(9)7-6-8-15-3/h4-8H2,1-3H3,(H,12,16)
InChIKeyZEMRISKKFNULLL-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.82
Rot. Bonds7

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

3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16768059) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID16768059
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C10H20N4OS/c1-4-13(5-2)9-11-12-10(16)14(9)7-6-8-15-3/h4-8H2,1-3H3,(H,12,16)
InChIKeyZEMRISKKFNULLL-UHFFFAOYSA-N
XLogP1.82
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.82
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-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 16768059) is 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1n[nH]c(=S)n1CCCOC.
What is the InChIKey of 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEMRISKKFNULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-4-13(5-2)9-11-12-10(16)14(9)7-6-8-15-3/h4-8H2,1-3H3,(H,12,16).
What are the key properties of 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 244.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).