3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid

C15H15N5O4S — CID 23161484

IUPAC3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCc1cnc2nc(S(=O)(=O)Nc3c(C)ccc(C)c3C(=O)O)nn2c1
InChIInChI=1S/C15H15N5O4S/c1-8-6-16-14-17-15(18-20(14)7-8)25(23,24)19-12-10(3)5-4-9(2)11(12)13(21)22/h4-7,19H,1-3H3,(H,21,22)
InChIKeyDPMKLJCZUCTSPM-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.55
Rot. Bonds4

About 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid

3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid (PubChem CID 23161484) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
PubChem CID23161484
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCc1cnc2nc(S(=O)(=O)Nc3c(C)ccc(C)c3C(=O)O)nn2c1
InChIInChI=1S/C15H15N5O4S/c1-8-6-16-14-17-15(18-20(14)7-8)25(23,24)19-12-10(3)5-4-9(2)11(12)13(21)22/h4-7,19H,1-3H3,(H,21,22)
InChIKeyDPMKLJCZUCTSPM-UHFFFAOYSA-N
XLogP1.55
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid (CID 23161484) is 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid is Cc1cnc2nc(S(=O)(=O)Nc3c(C)ccc(C)c3C(=O)O)nn2c1.
What is the InChIKey of 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The InChIKey is DPMKLJCZUCTSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-8-6-16-14-17-15(18-20(14)7-8)25(23,24)19-12-10(3)5-4-9(2)11(12)13(21)22/h4-7,19H,1-3H3,(H,21,22).
What are the key properties of 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid?
3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid has a molecular weight of 361.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 23161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).