5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide

C9H17BrN4O3S — CID 103354604

IUPAC5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(NS(=O)(=O)c1c(Br)nnn1C)C(C)C
InChIInChI=1S/C9H17BrN4O3S/c1-6(2)7(5-17-4)12-18(15,16)9-8(10)11-13-14(9)3/h6-7,12H,5H2,1-4H3
InChIKeyHJNFBYAMVRYJSE-UHFFFAOYSA-N
MW341.23 g/mol
LogP0.53
Rot. Bonds6

About 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 103354604) has the molecular formula C9H17BrN4O3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID103354604
Molecular FormulaC9H17BrN4O3S
Molecular Weight341.23 g/mol
Exact Mass340.02
IUPAC Name5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCOCC(NS(=O)(=O)c1c(Br)nnn1C)C(C)C
InChIInChI=1S/C9H17BrN4O3S/c1-6(2)7(5-17-4)12-18(15,16)9-8(10)11-13-14(9)3/h6-7,12H,5H2,1-4H3
InChIKeyHJNFBYAMVRYJSE-UHFFFAOYSA-N
XLogP0.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide (CID 103354604) is 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide is COCC(NS(=O)(=O)c1c(Br)nnn1C)C(C)C.
What is the InChIKey of 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is HJNFBYAMVRYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4O3S/c1-6(2)7(5-17-4)12-18(15,16)9-8(10)11-13-14(9)3/h6-7,12H,5H2,1-4H3.
What are the key properties of 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 341.23 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).