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

C12H13ClN4O2 — CID 82786378

IUPAC(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
SMILESCCn1ncnc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-2-17-11(15-7-16-17)6-19-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,2,6,14H2,1H3
InChIKeyKRNVHLMFEJQJSR-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.89
Rot. Bonds4

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

(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate (PubChem CID 82786378) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
PubChem CID82786378
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
SMILESCCn1ncnc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-2-17-11(15-7-16-17)6-19-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,2,6,14H2,1H3
InChIKeyKRNVHLMFEJQJSR-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 ≤ 500280.72
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

(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
CID 82787475
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786561
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 102724258
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate (CID 82786378) is (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate is CCn1ncnc1COC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is KRNVHLMFEJQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-17-11(15-7-16-17)6-19-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,2,6,14H2,1H3.
What are the key properties of (2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate?
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate has a molecular weight of 280.72 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 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).