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

C13H15N3O4S — CID 43524935

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1nnc(C)n1C
InChIInChI=1S/C13H15N3O4S/c1-8-4-5-10(13(17)18)6-11(8)21(19,20)7-12-15-14-9(2)16(12)3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyPCHFZHBLZUTJMZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.10
Rot. Bonds4

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid (PubChem CID 43524935) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
PubChem CID43524935
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Cc1nnc(C)n1C
InChIInChI=1S/C13H15N3O4S/c1-8-4-5-10(13(17)18)6-11(8)21(19,20)7-12-15-14-9(2)16(12)3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyPCHFZHBLZUTJMZ-UHFFFAOYSA-N
XLogP1.10
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
CID 43524939
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
CID 166275418
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
CID 102911797
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid (CID 43524935) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Cc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid?
The InChIKey is PCHFZHBLZUTJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-4-5-10(13(17)18)6-11(8)21(19,20)7-12-15-14-9(2)16(12)3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid is sourced from PubChem (CID 43524935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).