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

C9H17N3S — CID 53263753

IUPAC3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-5-12-7(6-9(2,3)4)10-11-8(12)13/h5-6H2,1-4H3,(H,11,13)
InChIKeyMNNIXHHKLRUQRM-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.55
Rot. Bonds2

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

3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263753) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID53263753
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-5-12-7(6-9(2,3)4)10-11-8(12)13/h5-6H2,1-4H3,(H,11,13)
InChIKeyMNNIXHHKLRUQRM-UHFFFAOYSA-N
XLogP2.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 53263753) is 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CC(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MNNIXHHKLRUQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-5-12-7(6-9(2,3)4)10-11-8(12)13/h5-6H2,1-4H3,(H,11,13).
What are the key properties of 3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.55, 2 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-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).