5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide

C7H12BrN5O2S — CID 106467102

IUPAC5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C7H12BrN5O2S/c1-13-7(6(8)10-12-13)16(14,15)11-5-2-3-9-4-5/h5,9,11H,2-4H2,1H3/t5-/m0/s1
InChIKeyMXNRBMXGWAWZQV-YFKPBYRVSA-N
MW310.18 g/mol
LogP-0.78
Rot. Bonds3

About 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide (PubChem CID 106467102) has the molecular formula C7H12BrN5O2S and a molecular weight of 310.18 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
PubChem CID106467102
Molecular FormulaC7H12BrN5O2S
Molecular Weight310.18 g/mol
Exact Mass308.99
IUPAC Name5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C7H12BrN5O2S/c1-13-7(6(8)10-12-13)16(14,15)11-5-2-3-9-4-5/h5,9,11H,2-4H2,1H3/t5-/m0/s1
InChIKeyMXNRBMXGWAWZQV-YFKPBYRVSA-N
XLogP-0.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-3-methyl-N-(6-oxopiperidin-3-yl)triazole-4-sulfonamide
CID 106466931
5-bromo-3-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)triazole-4-sulfonamide
CID 106467603
5-bromo-N,3-dimethyl-N-piperidin-4-yltriazole-4-sulfonamide
CID 106466979
5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367508
5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide
CID 106468468
1,3,5-trimethyl-N-[(3S)-pyrrolidin-3-yl]pyrazole-4-sulfonamide
CID 79684858
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106898543
5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
CID 99796874
N-(azetidin-3-yl)-5-bromo-N,3-dimethyltriazole-4-sulfonamide
CID 106467081
2-methyl-N-pyrrolidin-3-ylpyrazole-3-sulfonamide
CID 104709475
5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
CID 106466282
5-bromo-3-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]triazole-4-sulfonamide
CID 106467162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide (CID 106467102) is 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)N[C@H]1CCNC1.
What is the InChIKey of 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide?
The InChIKey is MXNRBMXGWAWZQV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12BrN5O2S/c1-13-7(6(8)10-12-13)16(14,15)11-5-2-3-9-4-5/h5,9,11H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide has a molecular weight of 310.18 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide is sourced from PubChem (CID 106467102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).