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

C12H13N3O2S — CID 63539556

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCc1ccc(Sc2nnc(C)n2C)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-7-4-5-10(9(6-7)11(16)17)18-12-14-13-8(2)15(12)3/h4-6H,1-3H3,(H,16,17)
InChIKeyLFRLCMSUHUCBEZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.28
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (PubChem CID 63539556) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
PubChem CID63539556
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCc1ccc(Sc2nnc(C)n2C)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O2S/c1-7-4-5-10(9(6-7)11(16)17)18-12-14-13-8(2)15(12)3/h4-6H,1-3H3,(H,16,17)
InChIKeyLFRLCMSUHUCBEZ-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931097
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662
methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 55218640
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 60726288
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184611
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (CID 63539556) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is Cc1ccc(Sc2nnc(C)n2C)c(C(=O)O)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The InChIKey is LFRLCMSUHUCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-4-5-10(9(6-7)11(16)17)18-12-14-13-8(2)15(12)3/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is sourced from PubChem (CID 63539556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).