5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

C18H18ClF3N4O — CID 68525122

IUPAC5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C18H18ClF3N4O/c1-5-9(2)12-6-10(3)26-15(12)17(27)25(4)16(24-26)14-13(19)7-11(8-23-14)18(20,21)22/h6-9H,5H2,1-4H3
InChIKeyLSKROLJHCXVMMQ-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.59
Rot. Bonds3

About 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68525122) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68525122
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C18H18ClF3N4O/c1-5-9(2)12-6-10(3)26-15(12)17(27)25(4)16(24-26)14-13(19)7-11(8-23-14)18(20,21)22/h6-9H,5H2,1-4H3
InChIKeyLSKROLJHCXVMMQ-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68525122) is 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(C)c1cc(C)n2nc(-c3ncc(C(F)(F)F)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LSKROLJHCXVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-5-9(2)12-6-10(3)26-15(12)17(27)25(4)16(24-26)14-13(19)7-11(8-23-14)18(20,21)22/h6-9H,5H2,1-4H3.
What are the key properties of 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 398.82 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68525122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).