N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C19H23ClN4O2 — CID 27657772

IUPACN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOc1cc(CNCCc2nnc3ccccn23)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H23ClN4O2/c1-13(2)26-19-15(20)10-14(11-16(19)25-3)12-21-8-7-18-23-22-17-6-4-5-9-24(17)18/h4-6,9-11,13,21H,7-8,12H2,1-3H3
InChIKeyNVERFBXKCPUAAD-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.51
Rot. Bonds8

About N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 27657772) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID27657772
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC NameN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOc1cc(CNCCc2nnc3ccccn23)cc(Cl)c1OC(C)C
InChIInChI=1S/C19H23ClN4O2/c1-13(2)26-19-15(20)10-14(11-16(19)25-3)12-21-8-7-18-23-22-17-6-4-5-9-24(17)18/h4-6,9-11,13,21H,7-8,12H2,1-3H3
InChIKeyNVERFBXKCPUAAD-UHFFFAOYSA-N
XLogP3.51
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
3-chloro-4,5-dimethoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021133
N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 27657524
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767438
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 24610482
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 66129679
4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentan-2-amine
CID 43203669
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 27657772) is N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is COc1cc(CNCCc2nnc3ccccn23)cc(Cl)c1OC(C)C.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is NVERFBXKCPUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-13(2)26-19-15(20)10-14(11-16(19)25-3)12-21-8-7-18-23-22-17-6-4-5-9-24(17)18/h4-6,9-11,13,21H,7-8,12H2,1-3H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 374.87 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 27657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).