12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate

C16H31N3O4S — CID 122187950

IUPAC12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CO)nn1
InChIInChI=1S/C16H31N3O4S/c1-24(21,22)23-13-11-9-7-5-3-2-4-6-8-10-12-19-14-16(15-20)17-18-19/h14,20H,2-13,15H2,1H3
InChIKeyKOJYTZQNQJHTFZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.65
Rot. Bonds15

About 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate

12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate (PubChem CID 122187950) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate.

Molecular Properties

Compound Name12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate
PubChem CID122187950
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Name12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CO)nn1
InChIInChI=1S/C16H31N3O4S/c1-24(21,22)23-13-11-9-7-5-3-2-4-6-8-10-12-19-14-16(15-20)17-18-19/h14,20H,2-13,15H2,1H3
InChIKeyKOJYTZQNQJHTFZ-UHFFFAOYSA-N
XLogP2.65
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.65
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 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate?
The IUPAC name of 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate (CID 122187950) is 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate.
What is the SMILES notation for 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate?
The canonical SMILES for 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCCCCn1cc(CO)nn1.
What is the InChIKey of 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate?
The InChIKey is KOJYTZQNQJHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-24(21,22)23-13-11-9-7-5-3-2-4-6-8-10-12-19-14-16(15-20)17-18-19/h14,20H,2-13,15H2,1H3.
What are the key properties of 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate?
12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate has a molecular weight of 361.51 g/mol, XLogP of 2.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(hydroxymethyl)triazol-1-yl]dodecyl methanesulfonate is sourced from PubChem (CID 122187950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).