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

C20H23F2N3OS — CID 59354869

IUPAC2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(SC(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H23F2N3OS/c1-6-24-18(15-8-7-14(9-12(15)4)27-20(21)22)23-25-13(5)10-16(11(2)3)17(25)19(24)26/h7-11,20H,6H2,1-5H3
InChIKeyQMWNIMOJYQLEPE-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.24
Rot. Bonds5

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

2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 59354869) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID59354869
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(SC(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H23F2N3OS/c1-6-24-18(15-8-7-14(9-12(15)4)27-20(21)22)23-25-13(5)10-16(11(2)3)17(25)19(24)26/h7-11,20H,6H2,1-5H3
InChIKeyQMWNIMOJYQLEPE-UHFFFAOYSA-N
XLogP5.24
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 59354869) is 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(SC(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QMWNIMOJYQLEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-6-24-18(15-8-7-14(9-12(15)4)27-20(21)22)23-25-13(5)10-16(11(2)3)17(25)19(24)26/h7-11,20H,6H2,1-5H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 391.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 59354869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).