3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C10H17N3S — CID 53263754

IUPAC3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-5-6-13-8(7-10(2,3)4)11-12-9(13)14/h5H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyPJHNQEMGXGNEOF-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.72
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263754) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID53263754
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-5-6-13-8(7-10(2,3)4)11-12-9(13)14/h5H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyPJHNQEMGXGNEOF-UHFFFAOYSA-N
XLogP2.72
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 53263754) is 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CC(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PJHNQEMGXGNEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-5-6-13-8(7-10(2,3)4)11-12-9(13)14/h5H,1,6-7H2,2-4H3,(H,12,14).
What are the key properties of 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).