N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide

C19H21N7O3S — CID 170148641

IUPACN-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1nnc2cc(Cn3cc(CN)cn3)cc(C)n12
InChIInChI=1S/C19H21N7O3S/c1-13-7-14(11-25-12-15(9-20)10-21-25)8-18-22-23-19(26(13)18)24-30(27,28)17-6-4-3-5-16(17)29-2/h3-8,10,12H,9,11,20H2,1-2H3,(H,23,24)
InChIKeyHZUCGGNCRYFZKM-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.55
Rot. Bonds7

About N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide

N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 170148641) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide
PubChem CID170148641
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC NameN-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1nnc2cc(Cn3cc(CN)cn3)cc(C)n12
InChIInChI=1S/C19H21N7O3S/c1-13-7-14(11-25-12-15(9-20)10-21-25)8-18-22-23-19(26(13)18)24-30(27,28)17-6-4-3-5-16(17)29-2/h3-8,10,12H,9,11,20H2,1-2H3,(H,23,24)
InChIKeyHZUCGGNCRYFZKM-UHFFFAOYSA-N
XLogP1.55
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide (CID 170148641) is N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1nnc2cc(Cn3cc(CN)cn3)cc(C)n12.
What is the InChIKey of N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is HZUCGGNCRYFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-13-7-14(11-25-12-15(9-20)10-21-25)8-18-22-23-19(26(13)18)24-30(27,28)17-6-4-3-5-16(17)29-2/h3-8,10,12H,9,11,20H2,1-2H3,(H,23,24).
What are the key properties of N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide?
N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 170148641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).