2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C18H18ClF3N4O — CID 68526145

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ncc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C18H18ClF3N4O/c1-5-25-16(14-13(19)7-11(8-23-14)18(20,21)22)24-26-10(4)6-12(9(2)3)15(26)17(25)27/h6-9H,5H2,1-4H3
InChIKeyFBZHUODDWUVHHH-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.68
Rot. Bonds3

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68526145) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68526145
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ncc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C18H18ClF3N4O/c1-5-25-16(14-13(19)7-11(8-23-14)18(20,21)22)24-26-10(4)6-12(9(2)3)15(26)17(25)27/h6-9H,5H2,1-4H3
InChIKeyFBZHUODDWUVHHH-UHFFFAOYSA-N
XLogP4.68
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68526145) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ncc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FBZHUODDWUVHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-5-25-16(14-13(19)7-11(8-23-14)18(20,21)22)24-26-10(4)6-12(9(2)3)15(26)17(25)27/h6-9H,5H2,1-4H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 398.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68526145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).