1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol

C11H21N3OS — CID 70426491

IUPAC1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol
SMILESCCCCCCSc1cn(CC(C)O)nn1
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-16-11-9-14(13-12-11)8-10(2)15/h9-10,15H,3-8H2,1-2H3
InChIKeyZCOBLDRNGAPKLP-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.33
Rot. Bonds8

About 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol

1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol (PubChem CID 70426491) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol
PubChem CID70426491
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol
SMILESCCCCCCSc1cn(CC(C)O)nn1
InChIInChI=1S/C11H21N3OS/c1-3-4-5-6-7-16-11-9-14(13-12-11)8-10(2)15/h9-10,15H,3-8H2,1-2H3
InChIKeyZCOBLDRNGAPKLP-UHFFFAOYSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.33
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 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol (CID 70426491) is 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol is CCCCCCSc1cn(CC(C)O)nn1.
What is the InChIKey of 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol?
The InChIKey is ZCOBLDRNGAPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-4-5-6-7-16-11-9-14(13-12-11)8-10(2)15/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol?
1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol has a molecular weight of 243.38 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylsulfanyltriazol-1-yl)propan-2-ol is sourced from PubChem (CID 70426491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).