methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate

C18H16BrN3O2 — CID 156694333

IUPACmethyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Br)cc3)nn2C)cc1C
InChIInChI=1S/C18H16BrN3O2/c1-11-10-13(6-9-15(11)18(23)24-3)17-20-16(21-22(17)2)12-4-7-14(19)8-5-12/h4-10H,1-3H3
InChIKeyDUMKVWWTLDXJNK-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.01
Rot. Bonds3

About methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate

methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate (PubChem CID 156694333) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate
PubChem CID156694333
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Namemethyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Br)cc3)nn2C)cc1C
InChIInChI=1S/C18H16BrN3O2/c1-11-10-13(6-9-15(11)18(23)24-3)17-20-16(21-22(17)2)12-4-7-14(19)8-5-12/h4-10H,1-3H3
InChIKeyDUMKVWWTLDXJNK-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate
CID 135375330
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2-(4-bromophenyl)-6-iodopyridine-3-carboxylate
CID 154713362
methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155
methyl 4-(2-amino-4-bromo-3-pyridinyl)-2-methylbenzoate
CID 172823678
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
methyl 4-(6-methoxy-3-pyridinyl)-2-methylbenzoate
CID 18617593
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
dimethyl 2-[[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 134064504
methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
CID 163934014
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate (CID 156694333) is methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2nc(-c3ccc(Br)cc3)nn2C)cc1C.
What is the InChIKey of methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate?
The InChIKey is DUMKVWWTLDXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-11-10-13(6-9-15(11)18(23)24-3)17-20-16(21-22(17)2)12-4-7-14(19)8-5-12/h4-10H,1-3H3.
What are the key properties of methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate?
methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate has a molecular weight of 386.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 156694333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).