4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole

C10H15N3S — CID 134843113

IUPAC4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole
SMILESC#CCCCCc1cn(CSC)nn1
InChIInChI=1S/C10H15N3S/c1-3-4-5-6-7-10-8-13(9-14-2)12-11-10/h1,8H,4-7,9H2,2H3
InChIKeyQWQZHESHQWFCTL-UHFFFAOYSA-N
MW209.32 g/mol
LogP1.94
Rot. Bonds6

About 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole

4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole (PubChem CID 134843113) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole.

Molecular Properties

Compound Name4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole
PubChem CID134843113
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole
SMILESC#CCCCCc1cn(CSC)nn1
InChIInChI=1S/C10H15N3S/c1-3-4-5-6-7-10-8-13(9-14-2)12-11-10/h1,8H,4-7,9H2,2H3
InChIKeyQWQZHESHQWFCTL-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole?
The IUPAC name of 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole (CID 134843113) is 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole.
What is the SMILES notation for 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole?
The canonical SMILES for 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole is C#CCCCCc1cn(CSC)nn1.
What is the InChIKey of 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole?
The InChIKey is QWQZHESHQWFCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-3-4-5-6-7-10-8-13(9-14-2)12-11-10/h1,8H,4-7,9H2,2H3.
What are the key properties of 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole?
4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole has a molecular weight of 209.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole is sourced from PubChem (CID 134843113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).