4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride

C18H22ClN5O3 — CID 120588772

IUPAC4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.Cl
InChIInChI=1S/C18H21N5O3.ClH/c1-26-15(11-19)10-17(24)20-14-6-4-5-13(9-14)12-23-18(25)22-8-3-2-7-16(22)21-23;/h2-9,15H,10-12,19H2,1H3,(H,20,24);1H
InChIKeyKQEYKUJYBHRXNW-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.27
Rot. Bonds7

About 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride

4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride (PubChem CID 120588772) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride
PubChem CID120588772
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.Cl
InChIInChI=1S/C18H21N5O3.ClH/c1-26-15(11-19)10-17(24)20-14-6-4-5-13(9-14)12-23-18(25)22-8-3-2-7-16(22)21-23;/h2-9,15H,10-12,19H2,1H3,(H,20,24);1H
InChIKeyKQEYKUJYBHRXNW-UHFFFAOYSA-N
XLogP1.27
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]naphthalene-2-carboxamide
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ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate
CID 119050040
1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]urea
CID 86943665
2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
CID 55777652
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CID 98864202
N-[3-(hydroxymethyl)phenyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 110885067
2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide
CID 112829780
4-oxo-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 55763020
2-[(4-methoxybenzoyl)amino]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzamide
CID 55838761
methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
CID 55699637

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride (CID 120588772) is 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride is COC(CN)CC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride?
The InChIKey is KQEYKUJYBHRXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.ClH/c1-26-15(11-19)10-17(24)20-14-6-4-5-13(9-14)12-23-18(25)22-8-3-2-7-16(22)21-23;/h2-9,15H,10-12,19H2,1H3,(H,20,24);1H.
What are the key properties of 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride?
4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 120588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).