2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol

C6H11N3OS — CID 130588294

IUPAC2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol
SMILESCn1ncc(CSCCO)n1
InChIInChI=1S/C6H11N3OS/c1-9-7-4-6(8-9)5-11-3-2-10/h4,10H,2-3,5H2,1H3
InChIKeyXXJWDOSFVRLESU-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.04
Rot. Bonds4

About 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol

2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol (PubChem CID 130588294) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol
PubChem CID130588294
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol
SMILESCn1ncc(CSCCO)n1
InChIInChI=1S/C6H11N3OS/c1-9-7-4-6(8-9)5-11-3-2-10/h4,10H,2-3,5H2,1H3
InChIKeyXXJWDOSFVRLESU-UHFFFAOYSA-N
XLogP0.04
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol (CID 130588294) is 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol is Cn1ncc(CSCCO)n1.
What is the InChIKey of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol?
The InChIKey is XXJWDOSFVRLESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-9-7-4-6(8-9)5-11-3-2-10/h4,10H,2-3,5H2,1H3.
What are the key properties of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol?
2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol has a molecular weight of 173.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanol is sourced from PubChem (CID 130588294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).