3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

C18H19F3N6OS — CID 135703201

IUPAC3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]cnc1CSCCNc1nnc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C18H19F3N6OS/c1-11-15(24-10-23-11)9-29-6-5-22-17-25-16(28)14(26-27-17)8-12-3-2-4-13(7-12)18(19,20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)(H2,22,25,27,28)
InChIKeyRSQRKZGKFZXTNN-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.15
Rot. Bonds8

About 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135703201) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
PubChem CID135703201
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]cnc1CSCCNc1nnc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C18H19F3N6OS/c1-11-15(24-10-23-11)9-29-6-5-22-17-25-16(28)14(26-27-17)8-12-3-2-4-13(7-12)18(19,20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)(H2,22,25,27,28)
InChIKeyRSQRKZGKFZXTNN-UHFFFAOYSA-N
XLogP3.15
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (CID 135703201) is 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is Cc1[nH]cnc1CSCCNc1nnc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is RSQRKZGKFZXTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-11-15(24-10-23-11)9-29-6-5-22-17-25-16(28)14(26-27-17)8-12-3-2-4-13(7-12)18(19,20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)(H2,22,25,27,28).
What are the key properties of 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 424.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-6-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135703201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).