2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C10H8BrN3O2S — CID 114888829

IUPAC2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H8BrN3O2S/c1-14-10(12-5-13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyGKBHNAULXGUXLZ-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.43
Rot. Bonds3

About 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 114888829) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID114888829
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC Name2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCn1ncnc1Sc1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H8BrN3O2S/c1-14-10(12-5-13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16)
InChIKeyGKBHNAULXGUXLZ-UHFFFAOYSA-N
XLogP2.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

3-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62648584
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63674352
2-Fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 79512454
3-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104602655
2-[(2-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 104602679
5-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104604153
2-Fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104604154
3-Fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 104604156
2-Bromo-3-fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 107540807
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
2-Bromo-3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107540818
2-Bromo-3-fluoro-4-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
CID 107540886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 114888829) is 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cn1ncnc1Sc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is GKBHNAULXGUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c1-14-10(12-5-13-14)17-7-4-2-3-6(11)8(7)9(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 314.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 114888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).