methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate

C19H20ClN5O3 — CID 138458879

IUPACmethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCCCCn1cnnc1-c1cccc(N)n1
InChIInChI=1S/C19H20ClN5O3/c1-27-19(26)14-11-13(20)7-8-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23)
InChIKeyARZGEHUXSLTOBS-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.22
Rot. Bonds8

About methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate

methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate (PubChem CID 138458879) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate
PubChem CID138458879
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Namemethyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCCCCn1cnnc1-c1cccc(N)n1
InChIInChI=1S/C19H20ClN5O3/c1-27-19(26)14-11-13(20)7-8-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23)
InChIKeyARZGEHUXSLTOBS-UHFFFAOYSA-N
XLogP3.22
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate with MolForge

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Related Compounds

methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-(trifluoromethyl)benzoate
CID 138458567
methyl 2-[2-[(1S)-2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclopropyl]ethoxy]-5-iodobenzoate
CID 155609182
methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate
CID 138459059
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
5-bromo-2-[4-[3-[6-[(Z)-dimethylaminomethylideneamino]-2-pyridinyl]-1,2,4-triazol-4-yl]butoxy]benzoic acid
CID 153284369
propyl 2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]acetate
CID 175002110
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide
CID 159499279
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate?
The IUPAC name of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate (CID 138458879) is methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1OCCCCn1cnnc1-c1cccc(N)n1.
What is the InChIKey of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate?
The InChIKey is ARZGEHUXSLTOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-27-19(26)14-11-13(20)7-8-16(14)28-10-3-2-9-25-12-22-24-18(25)15-5-4-6-17(21)23-15/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,23).
What are the key properties of methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate?
methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate has a molecular weight of 401.85 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-chlorobenzoate is sourced from PubChem (CID 138458879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).