methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

C13H16ClN5O2 — CID 107196358

IUPACmethyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1ncn(C)n1
InChIInChI=1S/C13H16ClN5O2/c1-19-7-17-11(18-19)3-4-16-12-9(13(20)21-2)5-8(15)6-10(12)14/h5-7,16H,3-4,15H2,1-2H3
InChIKeyMZMTUYWIIXXOIN-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.49
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate

methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (PubChem CID 107196358) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
PubChem CID107196358
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Namemethyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1ncn(C)n1
InChIInChI=1S/C13H16ClN5O2/c1-19-7-17-11(18-19)3-4-16-12-9(13(20)21-2)5-8(15)6-10(12)14/h5-7,16H,3-4,15H2,1-2H3
InChIKeyMZMTUYWIIXXOIN-UHFFFAOYSA-N
XLogP1.49
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate with MolForge

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Related Compounds

methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
CID 107193292
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
methyl 5-amino-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylate
CID 114407186
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate (CID 107196358) is methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCCc1ncn(C)n1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
The InChIKey is MZMTUYWIIXXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-19-7-17-11(18-19)3-4-16-12-9(13(20)21-2)5-8(15)6-10(12)14/h5-7,16H,3-4,15H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate?
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate has a molecular weight of 309.76 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate is sourced from PubChem (CID 107196358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).