[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate

C17H14BrN3O2 — CID 146036281

IUPAC[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
SMILESCc1ccc(-n2cc(COC(=O)c3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C17H14BrN3O2/c1-12-2-8-16(9-3-12)21-10-15(19-20-21)11-23-17(22)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3
InChIKeyJGGAIZDPMONPJY-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.70
Rot. Bonds4

About [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate

[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate (PubChem CID 146036281) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
PubChem CID146036281
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
SMILESCc1ccc(-n2cc(COC(=O)c3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C17H14BrN3O2/c1-12-2-8-16(9-3-12)21-10-15(19-20-21)11-23-17(22)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3
InChIKeyJGGAIZDPMONPJY-UHFFFAOYSA-N
XLogP3.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
CID 71973725
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
CID 139205006
[1-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
CID 101455863
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate
CID 75472429
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
CID 1475816
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
CID 1478618

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate?
The IUPAC name of [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate (CID 146036281) is [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate?
The canonical SMILES for [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate is Cc1ccc(-n2cc(COC(=O)c3ccc(Br)cc3)nn2)cc1.
What is the InChIKey of [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate?
The InChIKey is JGGAIZDPMONPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-12-2-8-16(9-3-12)21-10-15(19-20-21)11-23-17(22)13-4-6-14(18)7-5-13/h2-10H,11H2,1H3.
What are the key properties of [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate?
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate has a molecular weight of 372.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 146036281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).