3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione

C9H18N4S — CID 16768070

IUPAC3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCN(CCC)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H18N4S/c1-4-6-13(7-5-2)8-10-11-9(14)12(8)3/h4-7H2,1-3H3,(H,11,14)
InChIKeyUMQVFXYHBLGRGD-UHFFFAOYSA-N
MW214.34 g/mol
LogP2.10
Rot. Bonds5

About 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione

3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 16768070) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID16768070
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCN(CCC)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H18N4S/c1-4-6-13(7-5-2)8-10-11-9(14)12(8)3/h4-7H2,1-3H3,(H,11,14)
InChIKeyUMQVFXYHBLGRGD-UHFFFAOYSA-N
XLogP2.10
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 52.10
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 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione (CID 16768070) is 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione is CCCN(CCC)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UMQVFXYHBLGRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-4-6-13(7-5-2)8-10-11-9(14)12(8)3/h4-7H2,1-3H3,(H,11,14).
What are the key properties of 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).