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

C19H20ClF2N3OS — CID 68529170

IUPAC2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(SC(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H20ClF2N3OS/c1-5-24-17(13-7-6-12(9-15(13)20)27-19(21)22)23-25-11(4)8-14(10(2)3)16(25)18(24)26/h6-10,19H,5H2,1-4H3
InChIKeyQDWUGJOKTVUAQO-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.58
Rot. Bonds5

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

2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68529170) has the molecular formula C19H20ClF2N3OS and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68529170
Molecular FormulaC19H20ClF2N3OS
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(SC(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H20ClF2N3OS/c1-5-24-17(13-7-6-12(9-15(13)20)27-19(21)22)23-25-11(4)8-14(10(2)3)16(25)18(24)26/h6-10,19H,5H2,1-4H3
InChIKeyQDWUGJOKTVUAQO-UHFFFAOYSA-N
XLogP5.58
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68529170) is 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(SC(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QDWUGJOKTVUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3OS/c1-5-24-17(13-7-6-12(9-15(13)20)27-19(21)22)23-25-11(4)8-14(10(2)3)16(25)18(24)26/h6-10,19H,5H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 411.91 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(difluoromethylsulfanyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).