5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide

C12H14BrFN4O2S — CID 103354635

IUPAC5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2c(Br)nnn2C)cc1F
InChIInChI=1S/C12H14BrFN4O2S/c1-7-4-5-9(6-10(7)14)8(2)16-21(19,20)12-11(13)15-17-18(12)3/h4-6,8,16H,1-3H3
InChIKeyFJHBEMDGDZFDQR-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.06
Rot. Bonds4

About 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide (PubChem CID 103354635) has the molecular formula C12H14BrFN4O2S and a molecular weight of 377.24 g/mol. Its IUPAC name is 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide
PubChem CID103354635
Molecular FormulaC12H14BrFN4O2S
Molecular Weight377.24 g/mol
Exact Mass376.00
IUPAC Name5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2c(Br)nnn2C)cc1F
InChIInChI=1S/C12H14BrFN4O2S/c1-7-4-5-9(6-10(7)14)8(2)16-21(19,20)12-11(13)15-17-18(12)3/h4-6,8,16H,1-3H3
InChIKeyFJHBEMDGDZFDQR-UHFFFAOYSA-N
XLogP2.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide (CID 103354635) is 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide is Cc1ccc(C(C)NS(=O)(=O)c2c(Br)nnn2C)cc1F.
What is the InChIKey of 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is FJHBEMDGDZFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O2S/c1-7-4-5-9(6-10(7)14)8(2)16-21(19,20)12-11(13)15-17-18(12)3/h4-6,8,16H,1-3H3.
What are the key properties of 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 377.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 103354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).