1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid

C16H16N4O3 — CID 90103266

IUPAC1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
SMILESCc1ccn2nc(C(C)NC(=O)O)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C16H16N4O3/c1-10-8-9-19-13(10)15(21)20(12-6-4-3-5-7-12)14(18-19)11(2)17-16(22)23/h3-9,11,17H,1-2H3,(H,22,23)
InChIKeyYGOJGMULKZHDLF-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.12
Rot. Bonds3

About 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid

1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid (PubChem CID 90103266) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid.

Molecular Properties

Compound Name1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
PubChem CID90103266
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
SMILESCc1ccn2nc(C(C)NC(=O)O)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C16H16N4O3/c1-10-8-9-19-13(10)15(21)20(12-6-4-3-5-7-12)14(18-19)11(2)17-16(22)23/h3-9,11,17H,1-2H3,(H,22,23)
InChIKeyYGOJGMULKZHDLF-UHFFFAOYSA-N
XLogP2.12
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[2-[2-(dimethylamino)ethylamino]phenyl]sulfanyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylcarbamic acid
CID 90102587
4-[(4-methoxyphenyl)methylamino]-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 118433852
N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118433731
5-methyl-3-phenyl-2-propylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134446028
2-[1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102615
1-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid
CID 136629126
[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
CID 90102985
2-[1-[[6-amino-5-[3-(difluoromethyl)-5-hydroxyphenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433877
2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136623670
2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433912
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
CID 118433906
tert-butyl 4-[4-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]piperazine-1-carboxylate
CID 90102743

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid?
The IUPAC name of 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid (CID 90103266) is 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid.
What is the SMILES notation for 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid?
The canonical SMILES for 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid is Cc1ccn2nc(C(C)NC(=O)O)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid?
The InChIKey is YGOJGMULKZHDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-8-9-19-13(10)15(21)20(12-6-4-3-5-7-12)14(18-19)11(2)17-16(22)23/h3-9,11,17H,1-2H3,(H,22,23).
What are the key properties of 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid?
1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid has a molecular weight of 312.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylcarbamic acid is sourced from PubChem (CID 90103266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).