3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H26N4O — CID 22180088

IUPAC3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(NC1CCCC1)c1nn2cccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-2-18(22-17-11-6-7-12-17)20-23-25-14-8-13-19(25)21(26)24(20)15-16-9-4-3-5-10-16/h3-5,8-10,13-14,17-18,22H,2,6-7,11-12,15H2,1H3
InChIKeyRPGVLKKKUSGQFV-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.53
Rot. Bonds6

About 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 22180088) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID22180088
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(NC1CCCC1)c1nn2cccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-2-18(22-17-11-6-7-12-17)20-23-25-14-8-13-19(25)21(26)24(20)15-16-9-4-3-5-10-16/h3-5,8-10,13-14,17-18,22H,2,6-7,11-12,15H2,1H3
InChIKeyRPGVLKKKUSGQFV-UHFFFAOYSA-N
XLogP3.53
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 22180088) is 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(NC1CCCC1)c1nn2cccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RPGVLKKKUSGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-18(22-17-11-6-7-12-17)20-23-25-14-8-13-19(25)21(26)24(20)15-16-9-4-3-5-10-16/h3-5,8-10,13-14,17-18,22H,2,6-7,11-12,15H2,1H3.
What are the key properties of 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 350.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-(cyclopentylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 22180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).