ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate

C12H13N5O3 — CID 50776937

IUPACethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
InChIInChI=1S/C12H13N5O3/c1-3-20-12(19)11(18)14-9-5-4-8(2)10(6-9)17-7-13-15-16-17/h4-7H,3H2,1-2H3,(H,14,18)
InChIKeyXNBDMMUSKSOSLW-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.47
Rot. Bonds3

About ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate

ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate (PubChem CID 50776937) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
PubChem CID50776937
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Nameethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
InChIInChI=1S/C12H13N5O3/c1-3-20-12(19)11(18)14-9-5-4-8(2)10(6-9)17-7-13-15-16-17/h4-7H,3H2,1-2H3,(H,14,18)
InChIKeyXNBDMMUSKSOSLW-UHFFFAOYSA-N
XLogP0.47
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
4-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide;hydrochloride
CID 119287688
3-chloro-2,2-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 63678479
2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569427
2-(cyclopropylmethylamino)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 119720369
2-(1-aminocyclobutyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide
CID 79843120
3-chloro-2-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 62728665
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 61260669
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944
2-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]cyclopentane-1-carboxamide
CID 64823717
2-[4-methyl-3-(tetrazol-1-yl)anilino]butanoic acid
CID 115352922
(2S)-2-amino-4-methylsulfanyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide
CID 61154272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate (CID 50776937) is ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(C)c(-n2cnnn2)c1.
What is the InChIKey of ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate?
The InChIKey is XNBDMMUSKSOSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-3-20-12(19)11(18)14-9-5-4-8(2)10(6-9)17-7-13-15-16-17/h4-7H,3H2,1-2H3,(H,14,18).
What are the key properties of ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate?
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate has a molecular weight of 275.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate is sourced from PubChem (CID 50776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).