5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide

C9H15BrN4O3S — CID 103354664

IUPAC5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide
SMILESCOC1(CNS(=O)(=O)c2c(Br)nnn2C)CCC1
InChIInChI=1S/C9H15BrN4O3S/c1-14-8(7(10)12-13-14)18(15,16)11-6-9(17-2)4-3-5-9/h11H,3-6H2,1-2H3
InChIKeyHHNPOCDKLOXPPU-UHFFFAOYSA-N
MW339.22 g/mol
LogP0.43
Rot. Bonds5

About 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide (PubChem CID 103354664) has the molecular formula C9H15BrN4O3S and a molecular weight of 339.22 g/mol. Its IUPAC name is 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide
PubChem CID103354664
Molecular FormulaC9H15BrN4O3S
Molecular Weight339.22 g/mol
Exact Mass338.00
IUPAC Name5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide
SMILESCOC1(CNS(=O)(=O)c2c(Br)nnn2C)CCC1
InChIInChI=1S/C9H15BrN4O3S/c1-14-8(7(10)12-13-14)18(15,16)11-6-9(17-2)4-3-5-9/h11H,3-6H2,1-2H3
InChIKeyHHNPOCDKLOXPPU-UHFFFAOYSA-N
XLogP0.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 50.43
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-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide (CID 103354664) is 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide is COC1(CNS(=O)(=O)c2c(Br)nnn2C)CCC1.
What is the InChIKey of 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is HHNPOCDKLOXPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O3S/c1-14-8(7(10)12-13-14)18(15,16)11-6-9(17-2)4-3-5-9/h11H,3-6H2,1-2H3.
What are the key properties of 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 339.22 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methoxycyclobutyl)methyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).