6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

C22H19BrN6O2S — CID 135460414

IUPAC6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H19BrN6O2S/c1-3-32-22-25-20(30)19(26-27-22)16-11-14(23)9-10-18(16)24-12-17-13(2)28-29(21(17)31)15-7-5-4-6-8-15/h4-12,28H,3H2,1-2H3,(H,25,27,30)/b24-12+
InChIKeyRPAQQCKAVNKQAG-WYMPLXKRSA-N
MW511.41 g/mol
LogP4.24
Rot. Bonds6

About 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135460414) has the molecular formula C22H19BrN6O2S and a molecular weight of 511.41 g/mol. Its IUPAC name is 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135460414
Molecular FormulaC22H19BrN6O2S
Molecular Weight511.41 g/mol
Exact Mass510.05
IUPAC Name6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C22H19BrN6O2S/c1-3-32-22-25-20(30)19(26-27-22)16-11-14(23)9-10-18(16)24-12-17-13(2)28-29(21(17)31)15-7-5-4-6-8-15/h4-12,28H,3H2,1-2H3,(H,25,27,30)/b24-12+
InChIKeyRPAQQCKAVNKQAG-WYMPLXKRSA-N
XLogP4.24
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (CID 135460414) is 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is CCSc1nnc(-c2cc(Br)ccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is RPAQQCKAVNKQAG-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H19BrN6O2S/c1-3-32-22-25-20(30)19(26-27-22)16-11-14(23)9-10-18(16)24-12-17-13(2)28-29(21(17)31)15-7-5-4-6-8-15/h4-12,28H,3H2,1-2H3,(H,25,27,30)/b24-12+.
What are the key properties of 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 511.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135460414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).