(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate

C11H11ClN4O2 — CID 107052105

IUPAC(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
SMILESCn1cc(COC(=O)c2cc(N)ccc2Cl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-16-5-8(14-15-16)6-18-11(17)9-4-7(13)2-3-10(9)12/h2-5H,6,13H2,1H3
InChIKeyMTVWQFCGLWDBML-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.41
Rot. Bonds3

About (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate

(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate (PubChem CID 107052105) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
PubChem CID107052105
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
SMILESCn1cc(COC(=O)c2cc(N)ccc2Cl)nn1
InChIInChI=1S/C11H11ClN4O2/c1-16-5-8(14-15-16)6-18-11(17)9-4-7(13)2-3-10(9)12/h2-5H,6,13H2,1H3
InChIKeyMTVWQFCGLWDBML-UHFFFAOYSA-N
XLogP1.41
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.41
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

(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107052153
(1-methyltriazol-4-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 107052158
(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate
CID 107052085
(1-ethylpyrazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 62127530
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
methyl 5-amino-2-chlorobenzoate
CID 5200412
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
CID 1475816
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091

Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The IUPAC name of (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate (CID 107052105) is (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The canonical SMILES for (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate is Cn1cc(COC(=O)c2cc(N)ccc2Cl)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate?
The InChIKey is MTVWQFCGLWDBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-16-5-8(14-15-16)6-18-11(17)9-4-7(13)2-3-10(9)12/h2-5H,6,13H2,1H3.
What are the key properties of (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate?
(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate has a molecular weight of 266.69 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 107052105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).