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

C16H19N5O3S — CID 110504197

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H19N5O3S/c1-4-24-13-5-7-14(8-6-13)25(22,23)17-10-15-19-20-16-18-11(2)9-12(3)21(15)16/h5-9,17H,4,10H2,1-3H3
InChIKeyNZAXPWGCADJZQZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.62
Rot. Bonds6

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

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide (PubChem CID 110504197) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide
PubChem CID110504197
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H19N5O3S/c1-4-24-13-5-7-14(8-6-13)25(22,23)17-10-15-19-20-16-18-11(2)9-12(3)21(15)16/h5-9,17H,4,10H2,1-3H3
InChIKeyNZAXPWGCADJZQZ-UHFFFAOYSA-N
XLogP1.62
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide (CID 110504197) is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide?
The InChIKey is NZAXPWGCADJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-4-24-13-5-7-14(8-6-13)25(22,23)17-10-15-19-20-16-18-11(2)9-12(3)21(15)16/h5-9,17H,4,10H2,1-3H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide has a molecular weight of 361.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 110504197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).