4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

C11H11N3O2S — CID 55218640

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H11N3O2S/c1-7-12-13-11(14(7)2)17-9-5-3-8(4-6-9)10(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyGDKBEPJRCNFNLZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.97
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 55218640) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID55218640
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C11H11N3O2S/c1-7-12-13-11(14(7)2)17-9-5-3-8(4-6-9)10(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyGDKBEPJRCNFNLZ-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 60726288
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine
CID 106748818
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 63539556
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184611
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 63533066
methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 55198840
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxy-1,3-dihydroindol-2-one
CID 63836210
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 55218640) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1nnc(Sc2ccc(C(=O)O)cc2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is GDKBEPJRCNFNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-12-13-11(14(7)2)17-9-5-3-8(4-6-9)10(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 55218640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).