N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide

C21H19N5O3S — CID 59612376

IUPACN-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-14(27)22-16-5-3-6-17(13-16)23-21-24-20-19(7-4-12-26(20)25-21)15-8-10-18(11-9-15)30(2,28)29/h3-13H,1-2H3,(H,22,27)(H,23,25)
InChIKeyUXJUTMMJJNWUCD-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.50
Rot. Bonds5

About N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide

N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide (PubChem CID 59612376) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide
PubChem CID59612376
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-14(27)22-16-5-3-6-17(13-16)23-21-24-20-19(7-4-12-26(20)25-21)15-8-10-18(11-9-15)30(2,28)29/h3-13H,1-2H3,(H,22,27)(H,23,25)
InChIKeyUXJUTMMJJNWUCD-UHFFFAOYSA-N
XLogP3.50
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide (CID 59612376) is N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1.
What is the InChIKey of N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide?
The InChIKey is UXJUTMMJJNWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-14(27)22-16-5-3-6-17(13-16)23-21-24-20-19(7-4-12-26(20)25-21)15-8-10-18(11-9-15)30(2,28)29/h3-13H,1-2H3,(H,22,27)(H,23,25).
What are the key properties of N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide?
N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 59612376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).