5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C15H17ClN4O — CID 144558045

IUPAC5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCNCc1nn2ccc(Cl)c2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C15H17ClN4O/c1-2-17-10-13-18-19-9-8-12(16)14(19)15(21)20(13)11-6-4-3-5-7-11/h4,6-9,17H,2-3,5,10H2,1H3
InChIKeyZZUJACLCMCRIDR-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.45
Rot. Bonds4

About 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144558045) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144558045
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCNCc1nn2ccc(Cl)c2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C15H17ClN4O/c1-2-17-10-13-18-19-9-8-12(16)14(19)15(21)20(13)11-6-4-3-5-7-11/h4,6-9,17H,2-3,5,10H2,1H3
InChIKeyZZUJACLCMCRIDR-UHFFFAOYSA-N
XLogP2.45
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144558045) is 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CCNCc1nn2ccc(Cl)c2c(=O)n1C1=CCCC=C1.
What is the InChIKey of 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZZUJACLCMCRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-2-17-10-13-18-19-9-8-12(16)14(19)15(21)20(13)11-6-4-3-5-7-11/h4,6-9,17H,2-3,5,10H2,1H3.
What are the key properties of 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 304.78 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclohexa-1,5-dien-1-yl-2-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144558045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).