4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione

C12H21N3OS — CID 115391071

IUPAC4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C2C(C)(C)C2(C)C)n[nH]c1=S
InChIInChI=1S/C12H21N3OS/c1-11(2)8(12(11,3)4)9-13-14-10(17)15(9)6-7-16-5/h8H,6-7H2,1-5H3,(H,14,17)
InChIKeyVZOXLAWQMQBLBS-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.74
Rot. Bonds4

About 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391071) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391071
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C2C(C)(C)C2(C)C)n[nH]c1=S
InChIInChI=1S/C12H21N3OS/c1-11(2)8(12(11,3)4)9-13-14-10(17)15(9)6-7-16-5/h8H,6-7H2,1-5H3,(H,14,17)
InChIKeyVZOXLAWQMQBLBS-UHFFFAOYSA-N
XLogP2.74
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.74
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-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 115391071) is 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C2C(C)(C)C2(C)C)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VZOXLAWQMQBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-11(2)8(12(11,3)4)9-13-14-10(17)15(9)6-7-16-5/h8H,6-7H2,1-5H3,(H,14,17).
What are the key properties of 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 255.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).