trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane

C8H13N3S — CID 146563708

IUPACtrimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane
SMILESCn1ncc(C#CS(C)(C)C)n1
InChIInChI=1S/C8H13N3S/c1-11-9-7-8(10-11)5-6-12(2,3)4/h7H,1-4H3
InChIKeyVBBXKXDUTGOMOC-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.82
Rot. Bonds

About trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane

trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane (PubChem CID 146563708) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane
PubChem CID146563708
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Nametrimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane
SMILESCn1ncc(C#CS(C)(C)C)n1
InChIInChI=1S/C8H13N3S/c1-11-9-7-8(10-11)5-6-12(2,3)4/h7H,1-4H3
InChIKeyVBBXKXDUTGOMOC-UHFFFAOYSA-N
XLogP0.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane?
The IUPAC name of trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane (CID 146563708) is trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane?
The canonical SMILES for trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane is Cn1ncc(C#CS(C)(C)C)n1.
What is the InChIKey of trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane?
The InChIKey is VBBXKXDUTGOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-11-9-7-8(10-11)5-6-12(2,3)4/h7H,1-4H3.
What are the key properties of trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane?
trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane has a molecular weight of 183.28 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methyltriazol-4-yl)ethynyl]-λ4-sulfane is sourced from PubChem (CID 146563708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).