2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid

C15H15N5O4S — CID 14155212

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)O)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-8-5-4-6-11(13(21)22)12(8)19-25(23,24)15-17-14-16-9(2)7-10(3)20(14)18-15/h4-7,19H,1-3H3,(H,21,22)
InChIKeyZEVKUYQPNHWVBJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.55
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 14155212) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid
PubChem CID14155212
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)O)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-8-5-4-6-11(13(21)22)12(8)19-25(23,24)15-17-14-16-9(2)7-10(3)20(14)18-15/h4-7,19H,1-3H3,(H,21,22)
InChIKeyZEVKUYQPNHWVBJ-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 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid (CID 14155212) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid is Cc1cc(C)n2nc(S(=O)(=O)Nc3c(C)cccc3C(=O)O)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is ZEVKUYQPNHWVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-8-5-4-6-11(13(21)22)12(8)19-25(23,24)15-17-14-16-9(2)7-10(3)20(14)18-15/h4-7,19H,1-3H3,(H,21,22).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic 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 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 14155212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).