12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate

C18H35N3O4S — CID 122187943

IUPAC12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C18H35N3O4S/c1-26(23,24)25-16-11-9-7-5-3-2-4-6-8-10-14-21-17-18(19-20-21)13-12-15-22/h17,22H,2-16H2,1H3
InChIKeyKVQNNNUTTHIKCJ-UHFFFAOYSA-N
MW389.56 g/mol
LogP3.08
Rot. Bonds17

About 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate

12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate (PubChem CID 122187943) has the molecular formula C18H35N3O4S and a molecular weight of 389.56 g/mol. Its IUPAC name is 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate.

Molecular Properties

Compound Name12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate
PubChem CID122187943
Molecular FormulaC18H35N3O4S
Molecular Weight389.56 g/mol
Exact Mass389.23
IUPAC Name12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCO)nn1
InChIInChI=1S/C18H35N3O4S/c1-26(23,24)25-16-11-9-7-5-3-2-4-6-8-10-14-21-17-18(19-20-21)13-12-15-22/h17,22H,2-16H2,1H3
InChIKeyKVQNNNUTTHIKCJ-UHFFFAOYSA-N
XLogP3.08
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 53.08
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'}

Analyze 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The IUPAC name of 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate (CID 122187943) is 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate.
What is the SMILES notation for 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The canonical SMILES for 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCCCCn1cc(CCCO)nn1.
What is the InChIKey of 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate?
The InChIKey is KVQNNNUTTHIKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4S/c1-26(23,24)25-16-11-9-7-5-3-2-4-6-8-10-14-21-17-18(19-20-21)13-12-15-22/h17,22H,2-16H2,1H3.
What are the key properties of 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate?
12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate has a molecular weight of 389.56 g/mol, XLogP of 3.08, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-hydroxypropyl)triazol-1-yl]dodecyl methanesulfonate is sourced from PubChem (CID 122187943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).