ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate

C13H16N4O2 — CID 82795590

IUPACethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2nc(C)nc2C)c1
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)10-5-6-11(14)12(7-10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3
InChIKeyVNTOFOLGSFNAMY-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.64
Rot. Bonds3

About ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate

ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate (PubChem CID 82795590) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
PubChem CID82795590
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-n2nc(C)nc2C)c1
InChIInChI=1S/C13H16N4O2/c1-4-19-13(18)10-5-6-11(14)12(7-10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3
InChIKeyVNTOFOLGSFNAMY-UHFFFAOYSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 82795971
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ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
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ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
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ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
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CID 82791433
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
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ethyl 4-amino-3-hydroxybenzoate
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ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
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CID 59198635

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate (CID 82795590) is ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1ccc(N)c(-n2nc(C)nc2C)c1.
What is the InChIKey of ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
The InChIKey is VNTOFOLGSFNAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-19-13(18)10-5-6-11(14)12(7-10)17-9(3)15-8(2)16-17/h5-7H,4,14H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate?
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 82795590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).