5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C13H7ClF3N3O — CID 122462506

IUPAC5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2ncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3N3O/c14-10-4-5-20-11(10)12(21)19(7-18-20)9-3-1-2-8(6-9)13(15,16)17/h1-7H
InChIKeyREEJKYAFVPJEBN-UHFFFAOYSA-N
MW313.67 g/mol
LogP3.16
Rot. Bonds1

About 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122462506) has the molecular formula C13H7ClF3N3O and a molecular weight of 313.67 g/mol. Its IUPAC name is 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122462506
Molecular FormulaC13H7ClF3N3O
Molecular Weight313.67 g/mol
Exact Mass313.02
IUPAC Name5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2ncn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3N3O/c14-10-4-5-20-11(10)12(21)19(7-18-20)9-3-1-2-8(6-9)13(15,16)17/h1-7H
InChIKeyREEJKYAFVPJEBN-UHFFFAOYSA-N
XLogP3.16
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122462506) is 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2ncn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is REEJKYAFVPJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O/c14-10-4-5-20-11(10)12(21)19(7-18-20)9-3-1-2-8(6-9)13(15,16)17/h1-7H.
What are the key properties of 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 313.67 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122462506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).