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

C23H23ClN6OS — CID 135703190

IUPAC6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]cnc1CSCCNc1nnc(Cc2cccc(-c3ccc(Cl)cc3)c2)c(=O)[nH]1
InChIInChI=1S/C23H23ClN6OS/c1-15-21(27-14-26-15)13-32-10-9-25-23-28-22(31)20(29-30-23)12-16-3-2-4-18(11-16)17-5-7-19(24)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H2,25,28,30,31)
InChIKeyDLROXRVJXLOAOI-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.45
Rot. Bonds9

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

6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one (PubChem CID 135703190) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one
PubChem CID135703190
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]cnc1CSCCNc1nnc(Cc2cccc(-c3ccc(Cl)cc3)c2)c(=O)[nH]1
InChIInChI=1S/C23H23ClN6OS/c1-15-21(27-14-26-15)13-32-10-9-25-23-28-22(31)20(29-30-23)12-16-3-2-4-18(11-16)17-5-7-19(24)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H2,25,28,30,31)
InChIKeyDLROXRVJXLOAOI-UHFFFAOYSA-N
XLogP4.45
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.45
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 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one (CID 135703190) is 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one is Cc1[nH]cnc1CSCCNc1nnc(Cc2cccc(-c3ccc(Cl)cc3)c2)c(=O)[nH]1.
What is the InChIKey of 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one?
The InChIKey is DLROXRVJXLOAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-15-21(27-14-26-15)13-32-10-9-25-23-28-22(31)20(29-30-23)12-16-3-2-4-18(11-16)17-5-7-19(24)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H2,25,28,30,31).
What are the key properties of 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one?
6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one has a molecular weight of 467.00 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-chlorophenyl)phenyl]methyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135703190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).