9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate

C15H29N3O4S — CID 122187942

IUPAC9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C15H29N3O4S/c1-23(20,21)22-13-8-6-4-2-3-5-7-11-18-14-15(16-17-18)10-9-12-19/h14,19H,2-13H2,1H3
InChIKeyDNIIANIYNLXRIA-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.91
Rot. Bonds14

About 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate

9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate (PubChem CID 122187942) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate.

Molecular Properties

Compound Name9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate
PubChem CID122187942
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C15H29N3O4S/c1-23(20,21)22-13-8-6-4-2-3-5-7-11-18-14-15(16-17-18)10-9-12-19/h14,19H,2-13H2,1H3
InChIKeyDNIIANIYNLXRIA-UHFFFAOYSA-N
XLogP1.91
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.91
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 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate?
The IUPAC name of 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate (CID 122187942) is 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate.
What is the SMILES notation for 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate?
The canonical SMILES for 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCn1cc(CCCO)nn1.
What is the InChIKey of 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate?
The InChIKey is DNIIANIYNLXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-23(20,21)22-13-8-6-4-2-3-5-7-11-18-14-15(16-17-18)10-9-12-19/h14,19H,2-13H2,1H3.
What are the key properties of 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate?
9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate has a molecular weight of 347.48 g/mol, XLogP of 1.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-hydroxypropyl)triazol-1-yl]nonyl methanesulfonate is sourced from PubChem (CID 122187942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).