2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid

C17H19N5O4S — CID 67937773

IUPAC2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid
SMILESCCN(c1c(C)ccc(C)c1C(=O)O)S(=O)(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H19N5O4S/c1-5-21(14-11(3)7-6-10(2)13(14)15(23)24)27(25,26)17-19-16-18-9-8-12(4)22(16)20-17/h6-9H,5H2,1-4H3,(H,23,24)
InChIKeyKFSVLOBLMUWWJM-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.96
Rot. Bonds5

About 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid

2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid (PubChem CID 67937773) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid
PubChem CID67937773
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid
SMILESCCN(c1c(C)ccc(C)c1C(=O)O)S(=O)(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H19N5O4S/c1-5-21(14-11(3)7-6-10(2)13(14)15(23)24)27(25,26)17-19-16-18-9-8-12(4)22(16)20-17/h6-9H,5H2,1-4H3,(H,23,24)
InChIKeyKFSVLOBLMUWWJM-UHFFFAOYSA-N
XLogP1.96
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid (CID 67937773) is 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid is CCN(c1c(C)ccc(C)c1C(=O)O)S(=O)(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid?
The InChIKey is KFSVLOBLMUWWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-5-21(14-11(3)7-6-10(2)13(14)15(23)24)27(25,26)17-19-16-18-9-8-12(4)22(16)20-17/h6-9H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid?
2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid has a molecular weight of 389.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 67937773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).