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

C11H21N3OS — CID 165463704

IUPAC3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C11H21N3OS/c1-5-15-7-6-14-9(8-11(2,3)4)12-13-10(14)16/h5-8H2,1-4H3,(H,13,16)
InChIKeySYODZWSCCSEWFK-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.57
Rot. Bonds5

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

3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165463704) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165463704
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCn1c(CC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C11H21N3OS/c1-5-15-7-6-14-9(8-11(2,3)4)12-13-10(14)16/h5-8H2,1-4H3,(H,13,16)
InChIKeySYODZWSCCSEWFK-UHFFFAOYSA-N
XLogP2.57
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263753
3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263754
4-tert-butyl-3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 81335761
3-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 103164453
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
4-(2-cyclopentyloxyethyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63826502
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165465980
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione (CID 165463704) is 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione is CCOCCn1c(CC(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SYODZWSCCSEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-5-15-7-6-14-9(8-11(2,3)4)12-13-10(14)16/h5-8H2,1-4H3,(H,13,16).
What are the key properties of 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 243.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(2-ethoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165463704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).