[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate

C21H23N5O4 — CID 155587165

IUPAC[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate
SMILESC/C(N)=N\c1ccc(C(=O)Oc2ccc(CC(=O)OC(C)(C)C)n3ncnc23)cc1
InChIInChI=1S/C21H23N5O4/c1-13(22)25-15-7-5-14(6-8-15)20(28)29-17-10-9-16(26-19(17)23-12-24-26)11-18(27)30-21(2,3)4/h5-10,12H,11H2,1-4H3,(H2,22,25)
InChIKeyRPAQFSDCAVVFQS-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.84
Rot. Bonds5

About [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate

[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate (PubChem CID 155587165) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate.

Molecular Properties

Compound Name[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate
PubChem CID155587165
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate
SMILESC/C(N)=N\c1ccc(C(=O)Oc2ccc(CC(=O)OC(C)(C)C)n3ncnc23)cc1
InChIInChI=1S/C21H23N5O4/c1-13(22)25-15-7-5-14(6-8-15)20(28)29-17-10-9-16(26-19(17)23-12-24-26)11-18(27)30-21(2,3)4/h5-10,12H,11H2,1-4H3,(H2,22,25)
InChIKeyRPAQFSDCAVVFQS-UHFFFAOYSA-N
XLogP2.84
TPSA121.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate
CID 164941110
[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate
CID 155587044
tert-butyl 2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetate
CID 155587149
2-[8-[4-(diaminomethylideneamino)-3-hydroxybenzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetic acid
CID 155587111
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
CID 166517927
[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155587056
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate
CID 164941106
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate
CID 157119968
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
tert-butyl 2-(8-phenylmethoxyimidazo[1,2-a]pyridin-5-yl)acetate
CID 155587102
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate?
The IUPAC name of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate (CID 155587165) is [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate.
What is the SMILES notation for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate?
The canonical SMILES for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate is C/C(N)=N\c1ccc(C(=O)Oc2ccc(CC(=O)OC(C)(C)C)n3ncnc23)cc1.
What is the InChIKey of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate?
The InChIKey is RPAQFSDCAVVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13(22)25-15-7-5-14(6-8-15)20(28)29-17-10-9-16(26-19(17)23-12-24-26)11-18(27)30-21(2,3)4/h5-10,12H,11H2,1-4H3,(H2,22,25).
What are the key properties of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate?
[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate has a molecular weight of 409.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-(1-aminoethylideneamino)benzoate is sourced from PubChem (CID 155587165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).