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

C17H21N5O3S — CID 110504201

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C17H21N5O3S/c1-10-6-14(25-5)15(7-11(10)2)26(23,24)18-9-16-20-21-17-19-12(3)8-13(4)22(16)17/h6-8,18H,9H2,1-5H3
InChIKeyHUGUBDGEFHQWQO-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.85
Rot. Bonds5

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

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 110504201) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID110504201
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C17H21N5O3S/c1-10-6-14(25-5)15(7-11(10)2)26(23,24)18-9-16-20-21-17-19-12(3)8-13(4)22(16)17/h6-8,18H,9H2,1-5H3
InChIKeyHUGUBDGEFHQWQO-UHFFFAOYSA-N
XLogP1.85
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.85
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]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 110504201) is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCc1nnc2nc(C)cc(C)n12.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is HUGUBDGEFHQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-10-6-14(25-5)15(7-11(10)2)26(23,24)18-9-16-20-21-17-19-12(3)8-13(4)22(16)17/h6-8,18H,9H2,1-5H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.85, 5 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]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 110504201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).