3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid

C15H15N5O4S — CID 67937470

IUPAC3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
SMILESCc1ccn2nc(S(=O)(=O)N(C)c3c(C)cccc3C(=O)O)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-9-5-4-6-11(13(21)22)12(9)19(3)25(23,24)15-17-14-16-10(2)7-8-20(14)18-15/h4-8H,1-3H3,(H,21,22)
InChIKeyAVDVLVOVTWKWFV-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.26
Rot. Bonds4

About 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid

3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (PubChem CID 67937470) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
PubChem CID67937470
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
SMILESCc1ccn2nc(S(=O)(=O)N(C)c3c(C)cccc3C(=O)O)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-9-5-4-6-11(13(21)22)12(9)19(3)25(23,24)15-17-14-16-10(2)7-8-20(14)18-15/h4-8H,1-3H3,(H,21,22)
InChIKeyAVDVLVOVTWKWFV-UHFFFAOYSA-N
XLogP1.26
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (CID 67937470) is 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid is Cc1ccn2nc(S(=O)(=O)N(C)c3c(C)cccc3C(=O)O)nc2n1.
What is the InChIKey of 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?
The InChIKey is AVDVLVOVTWKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-9-5-4-6-11(13(21)22)12(9)19(3)25(23,24)15-17-14-16-10(2)7-8-20(14)18-15/h4-8H,1-3H3,(H,21,22).
What are the key properties of 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?
3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid has a molecular weight of 361.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid is sourced from PubChem (CID 67937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).