4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one

C21H21FN4OS — CID 118985085

IUPAC4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(CSc3ccc(F)cc3)c(=O)n2C2CC2)c1C
InChIInChI=1S/C21H21FN4OS/c1-13-4-3-5-18(14(13)2)23-21-25-24-19(20(27)26(21)16-8-9-16)12-28-17-10-6-15(22)7-11-17/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,23,25)
InChIKeyLAICNULGIMVCGW-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.77
Rot. Bonds6

About 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one

4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one (PubChem CID 118985085) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one
PubChem CID118985085
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(CSc3ccc(F)cc3)c(=O)n2C2CC2)c1C
InChIInChI=1S/C21H21FN4OS/c1-13-4-3-5-18(14(13)2)23-21-25-24-19(20(27)26(21)16-8-9-16)12-28-17-10-6-15(22)7-11-17/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,23,25)
InChIKeyLAICNULGIMVCGW-UHFFFAOYSA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one (CID 118985085) is 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one is Cc1cccc(Nc2nnc(CSc3ccc(F)cc3)c(=O)n2C2CC2)c1C.
What is the InChIKey of 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one?
The InChIKey is LAICNULGIMVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-13-4-3-5-18(14(13)2)23-21-25-24-19(20(27)26(21)16-8-9-16)12-28-17-10-6-15(22)7-11-17/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,23,25).
What are the key properties of 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one?
4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one has a molecular weight of 396.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,3-dimethylanilino)-6-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 118985085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).