N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine

C15H18N4O3S — CID 71545052

IUPACN-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIInChI=1S/C15H18N4O3S/c1-3-18(4-2)10-13-11-19(17-16-13)14-5-6-15-12(9-14)7-8-23(20,21)22-15/h5-9,11H,3-4,10H2,1-2H3
InChIKeyIELXQZMNQOZGBS-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.80
Rot. Bonds5

About N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine

N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine (PubChem CID 71545052) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine
PubChem CID71545052
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIInChI=1S/C15H18N4O3S/c1-3-18(4-2)10-13-11-19(17-16-13)14-5-6-15-12(9-14)7-8-23(20,21)22-15/h5-9,11H,3-4,10H2,1-2H3
InChIKeyIELXQZMNQOZGBS-UHFFFAOYSA-N
XLogP1.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine (CID 71545052) is N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1.
What is the InChIKey of N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine?
The InChIKey is IELXQZMNQOZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-18(4-2)10-13-11-19(17-16-13)14-5-6-15-12(9-14)7-8-23(20,21)22-15/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine?
N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine has a molecular weight of 334.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 71545052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).