2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C7H6BrN5O2S — CID 118480096

IUPAC2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2[nH]ncc2Br)n1
InChIInChI=1S/C7H6BrN5O2S/c8-3-1-9-11-5(3)6-10-7(13-12-6)16-2-4(14)15/h1H,2H2,(H,9,11)(H,14,15)(H,10,12,13)
InChIKeyABDOHUXXKGNWJW-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.13
Rot. Bonds4

About 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118480096) has the molecular formula C7H6BrN5O2S and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118480096
Molecular FormulaC7H6BrN5O2S
Molecular Weight304.13 g/mol
Exact Mass302.94
IUPAC Name2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2[nH]ncc2Br)n1
InChIInChI=1S/C7H6BrN5O2S/c8-3-1-9-11-5(3)6-10-7(13-12-6)16-2-4(14)15/h1H,2H2,(H,9,11)(H,14,15)(H,10,12,13)
InChIKeyABDOHUXXKGNWJW-UHFFFAOYSA-N
XLogP1.13
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118480096) is 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2[nH]ncc2Br)n1.
What is the InChIKey of 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ABDOHUXXKGNWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5O2S/c8-3-1-9-11-5(3)6-10-7(13-12-6)16-2-4(14)15/h1H,2H2,(H,9,11)(H,14,15)(H,10,12,13).
What are the key properties of 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 304.13 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118480096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).