2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid

C8H9BrN4O4S — CID 106466120

IUPAC2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C8H9BrN4O4S/c1-3-4-5(8(14)15)11-18(16,17)7-6(9)10-12-13(7)2/h1,5,11H,4H2,2H3,(H,14,15)
InChIKeyDPIPNNNBRVIWFX-UHFFFAOYSA-N
MW337.16 g/mol
LogP-0.67
Rot. Bonds5

About 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid

2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid (PubChem CID 106466120) has the molecular formula C8H9BrN4O4S and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
PubChem CID106466120
Molecular FormulaC8H9BrN4O4S
Molecular Weight337.16 g/mol
Exact Mass335.95
IUPAC Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C8H9BrN4O4S/c1-3-4-5(8(14)15)11-18(16,17)7-6(9)10-12-13(7)2/h1,5,11H,4H2,2H3,(H,14,15)
InChIKeyDPIPNNNBRVIWFX-UHFFFAOYSA-N
XLogP-0.67
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
CID 106465762
(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 107823966
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-ethylpropanamide
CID 106467617
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106465632
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 106466045
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-bromo-N-hexan-3-yl-3-methyltriazole-4-sulfonamide
CID 103354548
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468442
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid (CID 106466120) is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid is C#CCC(NS(=O)(=O)c1c(Br)nnn1C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid?
The InChIKey is DPIPNNNBRVIWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O4S/c1-3-4-5(8(14)15)11-18(16,17)7-6(9)10-12-13(7)2/h1,5,11H,4H2,2H3,(H,14,15).
What are the key properties of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid?
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid has a molecular weight of 337.16 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pent-4-ynoic acid is sourced from PubChem (CID 106466120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).