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

C15H14N5O4S- — CID 23161477

IUPAC3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
SMILESCc1ccn2nc(S(=O)(=O)Nc3c(C(=O)[O-])ccc(C)c3C)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-8-4-5-11(13(21)22)12(10(8)3)19-25(23,24)15-17-14-16-9(2)6-7-20(14)18-15/h4-7,19H,1-3H3,(H,21,22)/p-1
InChIKeyMIXMDWSPUPMWCP-UHFFFAOYSA-M
MW360.38 g/mol
LogP0.21
Rot. Bonds4

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

3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate (PubChem CID 23161477) has the molecular formula C15H14N5O4S- and a molecular weight of 360.38 g/mol. Its IUPAC name is 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
PubChem CID23161477
Molecular FormulaC15H14N5O4S-
Molecular Weight360.38 g/mol
Exact Mass360.08
IUPAC Name3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
SMILESCc1ccn2nc(S(=O)(=O)Nc3c(C(=O)[O-])ccc(C)c3C)nc2n1
InChIInChI=1S/C15H15N5O4S/c1-8-4-5-11(13(21)22)12(10(8)3)19-25(23,24)15-17-14-16-9(2)6-7-20(14)18-15/h4-7,19H,1-3H3,(H,21,22)/p-1
InChIKeyMIXMDWSPUPMWCP-UHFFFAOYSA-M
XLogP0.21
TPSA129.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The IUPAC name of 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate (CID 23161477) is 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The canonical SMILES for 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate is Cc1ccn2nc(S(=O)(=O)Nc3c(C(=O)[O-])ccc(C)c3C)nc2n1.
What is the InChIKey of 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The InChIKey is MIXMDWSPUPMWCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N5O4S/c1-8-4-5-11(13(21)22)12(10(8)3)19-25(23,24)15-17-14-16-9(2)6-7-20(14)18-15/h4-7,19H,1-3H3,(H,21,22)/p-1.
What are the key properties of 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate has a molecular weight of 360.38 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 23161477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).