(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate

C12H13ClN4O2 — CID 112580387

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
SMILESCc1nnc(COC(=O)c2cccc(N)c2Cl)n1C
InChIInChI=1S/C12H13ClN4O2/c1-7-15-16-10(17(7)2)6-19-12(18)8-4-3-5-9(14)11(8)13/h3-5H,6,14H2,1-2H3
InChIKeyGOJVZKFGAJTWOB-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.72
Rot. Bonds3

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate (PubChem CID 112580387) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
PubChem CID112580387
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
SMILESCc1nnc(COC(=O)c2cccc(N)c2Cl)n1C
InChIInChI=1S/C12H13ClN4O2/c1-7-15-16-10(17(7)2)6-19-12(18)8-4-3-5-9(14)11(8)13/h3-5H,6,14H2,1-2H3
InChIKeyGOJVZKFGAJTWOB-UHFFFAOYSA-N
XLogP1.72
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.72
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

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 115936068
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
CID 61323181
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
CID 115936143
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate (CID 112580387) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate is Cc1nnc(COC(=O)c2cccc(N)c2Cl)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is GOJVZKFGAJTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-15-16-10(17(7)2)6-19-12(18)8-4-3-5-9(14)11(8)13/h3-5H,6,14H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate has a molecular weight of 280.71 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).