2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C16H17BrN4OS — CID 135787962

IUPAC2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C2CCCC2)n2nc(-c3sccc3Br)[nH]c(=O)c12
InChIInChI=1S/C16H17BrN4OS/c1-2-11-12-16(22)19-14(13-10(17)7-8-23-13)20-21(12)15(18-11)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,19,20,22)
InChIKeyCKSCZRIBRFKQME-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.13
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135787962) has the molecular formula C16H17BrN4OS and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135787962
Molecular FormulaC16H17BrN4OS
Molecular Weight393.31 g/mol
Exact Mass392.03
IUPAC Name2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C2CCCC2)n2nc(-c3sccc3Br)[nH]c(=O)c12
InChIInChI=1S/C16H17BrN4OS/c1-2-11-12-16(22)19-14(13-10(17)7-8-23-13)20-21(12)15(18-11)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,19,20,22)
InChIKeyCKSCZRIBRFKQME-UHFFFAOYSA-N
XLogP4.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135787962) is 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCc1nc(C2CCCC2)n2nc(-c3sccc3Br)[nH]c(=O)c12.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is CKSCZRIBRFKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4OS/c1-2-11-12-16(22)19-14(13-10(17)7-8-23-13)20-21(12)15(18-11)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,19,20,22).
What are the key properties of 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 393.31 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-7-cyclopentyl-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135787962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).