5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide

C10H11BrN4O3S — CID 106466270

IUPAC5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NOCc1ccccc1
InChIInChI=1S/C10H11BrN4O3S/c1-15-10(9(11)12-13-15)19(16,17)14-18-7-8-5-3-2-4-6-8/h2-6,14H,7H2,1H3
InChIKeyHGPQNNOYWLPKHU-UHFFFAOYSA-N
MW347.19 g/mol
LogP0.99
Rot. Bonds5

About 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide

5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide (PubChem CID 106466270) has the molecular formula C10H11BrN4O3S and a molecular weight of 347.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide
PubChem CID106466270
Molecular FormulaC10H11BrN4O3S
Molecular Weight347.19 g/mol
Exact Mass345.97
IUPAC Name5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NOCc1ccccc1
InChIInChI=1S/C10H11BrN4O3S/c1-15-10(9(11)12-13-15)19(16,17)14-18-7-8-5-3-2-4-6-8/h2-6,14H,7H2,1H3
InChIKeyHGPQNNOYWLPKHU-UHFFFAOYSA-N
XLogP0.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide (CID 106466270) is 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NOCc1ccccc1.
What is the InChIKey of 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide?
The InChIKey is HGPQNNOYWLPKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O3S/c1-15-10(9(11)12-13-15)19(16,17)14-18-7-8-5-3-2-4-6-8/h2-6,14H,7H2,1H3.
What are the key properties of 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide?
5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide has a molecular weight of 347.19 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-phenylmethoxytriazole-4-sulfonamide is sourced from PubChem (CID 106466270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).