2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C18H17ClF3N3O — CID 68529121

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(C(F)(F)F)cc3Cl)nn12
InChIInChI=1S/C18H17ClF3N3O/c1-9(2)13-7-10(3)25-15(13)17(26)24(4)16(23-25)12-6-5-11(8-14(12)19)18(20,21)22/h5-9H,1-4H3
InChIKeyRTMMNWMVVBADLP-UHFFFAOYSA-N
MW383.80 g/mol
LogP4.80
Rot. Bonds2

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68529121) has the molecular formula C18H17ClF3N3O and a molecular weight of 383.80 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68529121
Molecular FormulaC18H17ClF3N3O
Molecular Weight383.80 g/mol
Exact Mass383.10
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(C(F)(F)F)cc3Cl)nn12
InChIInChI=1S/C18H17ClF3N3O/c1-9(2)13-7-10(3)25-15(13)17(26)24(4)16(23-25)12-6-5-11(8-14(12)19)18(20,21)22/h5-9H,1-4H3
InChIKeyRTMMNWMVVBADLP-UHFFFAOYSA-N
XLogP4.80
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68529121) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C(C)C)c2c(=O)n(C)c(-c3ccc(C(F)(F)F)cc3Cl)nn12.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RTMMNWMVVBADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O/c1-9(2)13-7-10(3)25-15(13)17(26)24(4)16(23-25)12-6-5-11(8-14(12)19)18(20,21)22/h5-9H,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 383.80 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68529121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).