methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate

C19H20N6O3 — CID 8990419

IUPACmethyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=N\n2cnnc2)c1C
InChIInChI=1S/C19H20N6O3/c1-14-9-17(10-22-23-12-20-21-13-23)15(2)25(14)24(11-18(26)28-3)19(27)16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3/b22-10-
InChIKeyCGTYXRJKCYGXKJ-YVNNLAQVSA-N
MW380.41 g/mol
LogP1.53
Rot. Bonds6

About methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate

methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate (PubChem CID 8990419) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate
PubChem CID8990419
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Namemethyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate
SMILESCOC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=N\n2cnnc2)c1C
InChIInChI=1S/C19H20N6O3/c1-14-9-17(10-22-23-12-20-21-13-23)15(2)25(14)24(11-18(26)28-3)19(27)16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3/b22-10-
InChIKeyCGTYXRJKCYGXKJ-YVNNLAQVSA-N
XLogP1.53
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate with MolForge

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Related Compounds

methyl 2-[benzoyl-[2,5-dimethyl-3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrrol-1-yl]amino]acetate
CID 8990422
methyl 2-[(2,5-dimethylpyrrol-1-yl)-(4-methylbenzoyl)amino]acetate
CID 43822437
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
CID 3249979
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 30238170
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(5-methyl-3-phenylpyrazol-1-yl)ethyl]amino]acetate
CID 11290915
[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate
CID 1219958
dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
CID 175101710
methyl 2-[[2-(benzhydrylideneamino)acetyl]-methylamino]acetate
CID 15899479
methyl 2-[ethyl-[2-(2-methylindol-1-yl)acetyl]amino]acetate
CID 61383658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate?
The IUPAC name of methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate (CID 8990419) is methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate.
What is the SMILES notation for methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate?
The canonical SMILES for methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate is COC(=O)CN(C(=O)c1ccccc1)n1c(C)cc(/C=N\n2cnnc2)c1C.
What is the InChIKey of methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate?
The InChIKey is CGTYXRJKCYGXKJ-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-14-9-17(10-22-23-12-20-21-13-23)15(2)25(14)24(11-18(26)28-3)19(27)16-7-5-4-6-8-16/h4-10,12-13H,11H2,1-3H3/b22-10-.
What are the key properties of methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate?
methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate has a molecular weight of 380.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]amino]acetate is sourced from PubChem (CID 8990419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).