2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate

C10H11N3O3S — CID 134912429

IUPAC2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccn(-c2ccccc2)n1
InChIInChI=1S/C10H11N3O3S/c14-17(15,16)9-8-12-6-7-13(11-12)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyVNRADNICLONQGD-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.29
Rot. Bonds4

About 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate

2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate (PubChem CID 134912429) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate
PubChem CID134912429
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccn(-c2ccccc2)n1
InChIInChI=1S/C10H11N3O3S/c14-17(15,16)9-8-12-6-7-13(11-12)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyVNRADNICLONQGD-UHFFFAOYSA-N
XLogP-0.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate?
The IUPAC name of 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate (CID 134912429) is 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate.
What is the SMILES notation for 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate?
The canonical SMILES for 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate is O=S(=O)([O-])CC[n+]1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate?
The InChIKey is VNRADNICLONQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c14-17(15,16)9-8-12-6-7-13(11-12)10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate?
2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate has a molecular weight of 253.28 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyltriazol-1-ium-1-yl)ethanesulfonate is sourced from PubChem (CID 134912429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).