methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C14H10BrN3O3 — CID 136843827

IUPACmethyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(Br)cc3)nn2c1
InChIInChI=1S/C14H10BrN3O3/c1-21-14(20)9-6-11-13(19)16-12(17-18(11)7-9)8-2-4-10(15)5-3-8/h2-7H,1H3,(H,16,17,19)
InChIKeyMAOPLKVALNOFAL-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 136843827) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID136843827
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Namemethyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(Br)cc3)nn2c1
InChIInChI=1S/C14H10BrN3O3/c1-21-14(20)9-6-11-13(19)16-12(17-18(11)7-9)8-2-4-10(15)5-3-8/h2-7H,1H3,(H,16,17,19)
InChIKeyMAOPLKVALNOFAL-UHFFFAOYSA-N
XLogP2.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-phenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136262674
methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 136950025
ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365206
ethyl 2-(4-fluoro-3-methylphenyl)-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365220
ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365268
ethyl 5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365606
[2-(2-fluorophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl formate
CID 164812013
methyl 2-(2-fluorophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 165136083
ethyl 2-[2-amino-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 171529752
methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate
CID 134947691
methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 134947790
5-Bromo-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid, methyl ester
CID 13250604

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 136843827) is methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]c(-c3ccc(Br)cc3)nn2c1.
What is the InChIKey of methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is MAOPLKVALNOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c1-21-14(20)9-6-11-13(19)16-12(17-18(11)7-9)8-2-4-10(15)5-3-8/h2-7H,1H3,(H,16,17,19).
What are the key properties of methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 348.16 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 136843827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).