benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate

C22H19BrN4O3 — CID 131736175

IUPACbenzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
SMILESO=C(NCCc1nn2ccc(Br)c2c(=O)n1-c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19BrN4O3/c23-18-12-14-26-20(18)21(28)27(17-9-5-2-6-10-17)19(25-26)11-13-24-22(29)30-15-16-7-3-1-4-8-16/h1-10,12,14H,11,13,15H2,(H,24,29)
InChIKeyGCCAVDPBGMVJRL-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.72
Rot. Bonds6

About benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate

benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate (PubChem CID 131736175) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
PubChem CID131736175
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Namebenzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
SMILESO=C(NCCc1nn2ccc(Br)c2c(=O)n1-c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19BrN4O3/c23-18-12-14-26-20(18)21(28)27(17-9-5-2-6-10-17)19(25-26)11-13-24-22(29)30-15-16-7-3-1-4-8-16/h1-10,12,14H,11,13,15H2,(H,24,29)
InChIKeyGCCAVDPBGMVJRL-UHFFFAOYSA-N
XLogP3.72
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamido)benzoate
CID 22514434
Methyl 2-[[2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetyl]amino]benzoate
CID 45106469
benzyl (2-((2-(1-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6(7H)-yl)ethyl)amino)-2-oxoethyl)carbamate
CID 119104480
[1-[[3-Bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
CID 70979819
(S)-Benzyl 1-(3-bromo-2-(5-fluoropyridin-3-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722050
(S)-Benzyl 1-(3-bromo-2-(6-(trifluoromethyl)pyridin-2-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722053
(S)-tert-Butyl 4-(benzyloxy)-1-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxobutan-2-ylcarbamate
CID 86722061
tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 90200579
[1-[5-Cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
CID 118433745
(S)-2-(1-Amino-3-(benzyloxy)propyl)-3-(3,5-difluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 118433824
2-(1-Amino-3-phenylmethoxypropyl)-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 118433825
[1-[5-Bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
CID 118433833

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate (CID 131736175) is benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate is O=C(NCCc1nn2ccc(Br)c2c(=O)n1-c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate?
The InChIKey is GCCAVDPBGMVJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c23-18-12-14-26-20(18)21(28)27(17-9-5-2-6-10-17)19(25-26)11-13-24-22(29)30-15-16-7-3-1-4-8-16/h1-10,12,14H,11,13,15H2,(H,24,29).
What are the key properties of benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate?
benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate has a molecular weight of 467.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate is sourced from PubChem (CID 131736175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).