(2-phenyltriazol-4-yl)methyl methanesulfonate

C10H11N3O3S — CID 102620900

IUPAC(2-phenyltriazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C10H11N3O3S/c1-17(14,15)16-8-9-7-11-13(12-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyAWUQWNNHNGFWOZ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.74
Rot. Bonds4

About (2-phenyltriazol-4-yl)methyl methanesulfonate

(2-phenyltriazol-4-yl)methyl methanesulfonate (PubChem CID 102620900) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2-phenyltriazol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-phenyltriazol-4-yl)methyl methanesulfonate
PubChem CID102620900
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(2-phenyltriazol-4-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C10H11N3O3S/c1-17(14,15)16-8-9-7-11-13(12-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyAWUQWNNHNGFWOZ-UHFFFAOYSA-N
XLogP0.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenyltriazol-4-yl)methyl methanesulfonate?
The IUPAC name of (2-phenyltriazol-4-yl)methyl methanesulfonate (CID 102620900) is (2-phenyltriazol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (2-phenyltriazol-4-yl)methyl methanesulfonate?
The canonical SMILES for (2-phenyltriazol-4-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cnn(-c2ccccc2)n1.
What is the InChIKey of (2-phenyltriazol-4-yl)methyl methanesulfonate?
The InChIKey is AWUQWNNHNGFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-17(14,15)16-8-9-7-11-13(12-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of (2-phenyltriazol-4-yl)methyl methanesulfonate?
(2-phenyltriazol-4-yl)methyl methanesulfonate has a molecular weight of 253.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyltriazol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 102620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).