4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 16768263

IUPAC4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-7(2)13-8(10-11-9(13)14)12-5-3-4-6-12/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyGHUPHZPPRIGSOP-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.12
Rot. Bonds2

About 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16768263) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID16768263
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-7(2)13-8(10-11-9(13)14)12-5-3-4-6-12/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyGHUPHZPPRIGSOP-UHFFFAOYSA-N
XLogP2.12
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione (CID 16768263) is 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2CCCC2)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GHUPHZPPRIGSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7(2)13-8(10-11-9(13)14)12-5-3-4-6-12/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).