methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate

C19H19ClN4O2 — CID 151500164

IUPACmethyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate
SMILESCOC(=O)c1cccc(Cl)c1CCc1nnc(-c2ccc(N)cc2)n1C
InChIInChI=1S/C19H19ClN4O2/c1-24-17(22-23-18(24)12-6-8-13(21)9-7-12)11-10-14-15(19(25)26-2)4-3-5-16(14)20/h3-9H,10-11,21H2,1-2H3
InChIKeyPQGDLLZUFUOKHT-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate

methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate (PubChem CID 151500164) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate
PubChem CID151500164
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Namemethyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate
SMILESCOC(=O)c1cccc(Cl)c1CCc1nnc(-c2ccc(N)cc2)n1C
InChIInChI=1S/C19H19ClN4O2/c1-24-17(22-23-18(24)12-6-8-13(21)9-7-12)11-10-14-15(19(25)26-2)4-3-5-16(14)20/h3-9H,10-11,21H2,1-2H3
InChIKeyPQGDLLZUFUOKHT-UHFFFAOYSA-N
XLogP3.29
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.29
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

methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
2,3-difluoro-N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126693
methyl 3-chloro-2-[(4-methoxyphenyl)methyl]benzoate
CID 134964677
methyl 5-amino-2-chlorobenzoate
CID 5200412
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 3-chloro-2-[(3-formylpyrazol-1-yl)methyl]benzoate
CID 165461108
methyl 4-amino-2-[(2,6-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646730
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
methyl 2-(4-aminophenyl)-4-methylpyrimidine-5-carboxylate
CID 100802255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate?
The IUPAC name of methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate (CID 151500164) is methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate?
The canonical SMILES for methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate is COC(=O)c1cccc(Cl)c1CCc1nnc(-c2ccc(N)cc2)n1C.
What is the InChIKey of methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate?
The InChIKey is PQGDLLZUFUOKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-24-17(22-23-18(24)12-6-8-13(21)9-7-12)11-10-14-15(19(25)26-2)4-3-5-16(14)20/h3-9H,10-11,21H2,1-2H3.
What are the key properties of methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate?
methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate has a molecular weight of 370.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate is sourced from PubChem (CID 151500164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).