5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C11H11ClFN3O — CID 136961331

IUPAC5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(Cl)c12
InChIInChI=1S/C11H11ClFN3O/c12-8-3-4-16-9(8)11(17)14-10(15-16)6-1-2-7(13)5-6/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1
InChIKeySBDDDGOOQVNKHX-NKWVEPMBSA-N
MW255.68 g/mol
LogP2.28
Rot. Bonds1

About 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136961331) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136961331
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(Cl)c12
InChIInChI=1S/C11H11ClFN3O/c12-8-3-4-16-9(8)11(17)14-10(15-16)6-1-2-7(13)5-6/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1
InChIKeySBDDDGOOQVNKHX-NKWVEPMBSA-N
XLogP2.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloropyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 136043286
5-Chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064145
5-Chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064403
2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445950
5-Chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445951
5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445975
5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445977
5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446028
(S)-2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one hydrochloride
CID 118468916
2-(Azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118468919
5-Chloro-3-(2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462433
5-Chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462506

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136961331) is 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(Cl)c12.
What is the InChIKey of 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SBDDDGOOQVNKHX-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c12-8-3-4-16-9(8)11(17)14-10(15-16)6-1-2-7(13)5-6/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1.
What are the key properties of 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 255.68 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136961331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).