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

C16H17N5O4S — CID 14155161

IUPACmethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H17N5O4S/c1-9-6-5-7-12(14(22)25-4)13(9)20-26(23,24)16-18-15-17-10(2)8-11(3)21(15)19-16/h5-8,20H,1-4H3
InChIKeyBHGLSNCFGIZXGA-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.64
Rot. Bonds4

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

methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate (PubChem CID 14155161) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
PubChem CID14155161
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H17N5O4S/c1-9-6-5-7-12(14(22)25-4)13(9)20-26(23,24)16-18-15-17-10(2)8-11(3)21(15)19-16/h5-8,20H,1-4H3
InChIKeyBHGLSNCFGIZXGA-UHFFFAOYSA-N
XLogP1.64
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate (CID 14155161) is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
The InChIKey is BHGLSNCFGIZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-9-6-5-7-12(14(22)25-4)13(9)20-26(23,24)16-18-15-17-10(2)8-11(3)21(15)19-16/h5-8,20H,1-4H3.
What are the key properties of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate?
methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate has a molecular weight of 375.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate is sourced from PubChem (CID 14155161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).