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

C9H16N4S — CID 16768267

IUPAC4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H16N4S/c1-3-12(4-2)8-10-11-9(14)13(8)7-5-6-7/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyCJUKLPQNPYSDMW-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.12
Rot. Bonds4

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

4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione (PubChem CID 16768267) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione
PubChem CID16768267
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H16N4S/c1-3-12(4-2)8-10-11-9(14)13(8)7-5-6-7/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyCJUKLPQNPYSDMW-UHFFFAOYSA-N
XLogP2.12
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.12
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-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione (CID 16768267) is 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione is CCN(CC)c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is CJUKLPQNPYSDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-3-12(4-2)8-10-11-9(14)13(8)7-5-6-7/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(diethylamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).