(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate

C12H13ClN4O2 — CID 115547805

IUPAC(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
SMILESCCn1ncnc1COC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H13ClN4O2/c1-2-17-10(15-7-16-17)6-19-12(18)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,14H2,1H3
InChIKeyNXFWZVJOIGOLAY-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.89
Rot. Bonds4

About (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate

(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate (PubChem CID 115547805) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
PubChem CID115547805
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
SMILESCCn1ncnc1COC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H13ClN4O2/c1-2-17-10(15-7-16-17)6-19-12(18)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,14H2,1H3
InChIKeyNXFWZVJOIGOLAY-UHFFFAOYSA-N
XLogP1.89
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.89
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

3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786378
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate
CID 115619516
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
CID 114531084
nonyl 2-amino-3-chlorobenzoate
CID 115547766
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 2-amino-3-chlorobenzoate
CID 79726580

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate?
The IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate (CID 115547805) is (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate?
The canonical SMILES for (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate is CCn1ncnc1COC(=O)c1cccc(Cl)c1N.
What is the InChIKey of (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate?
The InChIKey is NXFWZVJOIGOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-17-10(15-7-16-17)6-19-12(18)8-4-3-5-9(13)11(8)14/h3-5,7H,2,6,14H2,1H3.
What are the key properties of (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate?
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate has a molecular weight of 280.71 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).