5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide

C7H13BrN4O3S — CID 106466300

IUPAC5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCOC(C)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H13BrN4O3S/c1-5(15-3)4-9-16(13,14)7-6(8)10-11-12(7)2/h5,9H,4H2,1-3H3
InChIKeyROYORLYBBGVOSA-UHFFFAOYSA-N
MW313.18 g/mol
LogP-0.11
Rot. Bonds5

About 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466300) has the molecular formula C7H13BrN4O3S and a molecular weight of 313.18 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide
PubChem CID106466300
Molecular FormulaC7H13BrN4O3S
Molecular Weight313.18 g/mol
Exact Mass311.99
IUPAC Name5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCOC(C)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C7H13BrN4O3S/c1-5(15-3)4-9-16(13,14)7-6(8)10-11-12(7)2/h5,9H,4H2,1-3H3
InChIKeyROYORLYBBGVOSA-UHFFFAOYSA-N
XLogP-0.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide (CID 106466300) is 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide is COC(C)CNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is ROYORLYBBGVOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN4O3S/c1-5(15-3)4-9-16(13,14)7-6(8)10-11-12(7)2/h5,9H,4H2,1-3H3.
What are the key properties of 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 313.18 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxypropyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).