6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate

C12H23N3O4S — CID 122187951

IUPAC6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C12H23N3O4S/c1-20(17,18)19-10-5-3-2-4-8-15-11-12(13-14-15)7-6-9-16/h11,16H,2-10H2,1H3
InChIKeyRUVDMXOPYJQUSQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.74
Rot. Bonds11

About 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate

6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate (PubChem CID 122187951) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate.

Molecular Properties

Compound Name6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate
PubChem CID122187951
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C12H23N3O4S/c1-20(17,18)19-10-5-3-2-4-8-15-11-12(13-14-15)7-6-9-16/h11,16H,2-10H2,1H3
InChIKeyRUVDMXOPYJQUSQ-UHFFFAOYSA-N
XLogP0.74
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate?
The IUPAC name of 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate (CID 122187951) is 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate.
What is the SMILES notation for 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate?
The canonical SMILES for 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate is CS(=O)(=O)OCCCCCCn1cc(CCCO)nn1.
What is the InChIKey of 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate?
The InChIKey is RUVDMXOPYJQUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-20(17,18)19-10-5-3-2-4-8-15-11-12(13-14-15)7-6-9-16/h11,16H,2-10H2,1H3.
What are the key properties of 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate?
6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate has a molecular weight of 305.40 g/mol, XLogP of 0.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-hydroxypropyl)triazol-1-yl]hexyl methanesulfonate is sourced from PubChem (CID 122187951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).