2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide

C20H19ClN6O3S — CID 126648871

IUPAC2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(COc2cc(N)nc3n[nH]nc23)c(Cl)c1
InChIInChI=1S/C20H19ClN6O3S/c1-27(2)31(28,29)17-6-4-3-5-14(17)12-7-8-13(15(21)9-12)11-30-16-10-18(22)23-20-19(16)24-26-25-20/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyNXQFFPSTIHQZPQ-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide

2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 126648871) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID126648871
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(COc2cc(N)nc3n[nH]nc23)c(Cl)c1
InChIInChI=1S/C20H19ClN6O3S/c1-27(2)31(28,29)17-6-4-3-5-14(17)12-7-8-13(15(21)9-12)11-30-16-10-18(22)23-20-19(16)24-26-25-20/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyNXQFFPSTIHQZPQ-UHFFFAOYSA-N
XLogP3.08
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide (CID 126648871) is 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1-c1ccc(COc2cc(N)nc3n[nH]nc23)c(Cl)c1.
What is the InChIKey of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NXQFFPSTIHQZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c1-27(2)31(28,29)17-6-4-3-5-14(17)12-7-8-13(15(21)9-12)11-30-16-10-18(22)23-20-19(16)24-26-25-20/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide?
2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 458.93 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-chlorophenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 126648871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).