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

C21H18N6O2S — CID 135435648

IUPAC6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C21H18N6O2S/c1-13-16(20(29)27(26-13)14-8-4-3-5-9-14)12-22-17-11-7-6-10-15(17)18-19(28)23-21(30-2)25-24-18/h3-12,26H,1-2H3,(H,23,25,28)/b22-12+
InChIKeyUAYSTUGCDDRQFU-WSDLNYQXSA-N
MW418.48 g/mol
LogP3.09
Rot. Bonds5

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

6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135435648) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135435648
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1
InChIInChI=1S/C21H18N6O2S/c1-13-16(20(29)27(26-13)14-8-4-3-5-9-14)12-22-17-11-7-6-10-15(17)18-19(28)23-21(30-2)25-24-18/h3-12,26H,1-2H3,(H,23,25,28)/b22-12+
InChIKeyUAYSTUGCDDRQFU-WSDLNYQXSA-N
XLogP3.09
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135427605
2-methyl-3-{[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]amino}-4(3H)-quinazolinone
CID 135470844
4-({2-[3-(allylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]anilino}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135435649
6-[2-[[(Z)-(3-methyl-1-naphthalen-2-yl-5-oxopyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135435708
(4Z)-4-[({2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}amino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135517019
2-[(4-amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 16823542
6-[5-bromo-2-[[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]phenyl]-3-methylsulfanyl-2H-1,2,4-triazin-5-one
CID 135433331
(4E)-4-[({4-bromo-2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}amino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135460414
N-{2-[3-(benzylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135401720
N-[2-(3-methylsulfanyl-5-oxo-2H-1,2,4-triazin-6-yl)phenyl]benzamide
CID 135402195
N-[2-(3-benzylsulfanyl-5-oxo-2H-1,2,4-triazin-6-yl)phenyl]propanamide
CID 135427543
(4Z)-4-[(Benzylamino)(phenyl)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 135927007

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135435648) is 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(-c2ccccc2/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is UAYSTUGCDDRQFU-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-13-16(20(29)27(26-13)14-8-4-3-5-9-14)12-22-17-11-7-6-10-15(17)18-19(28)23-21(30-2)25-24-18/h3-12,26H,1-2H3,(H,23,25,28)/b22-12+.
What are the key properties of 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 418.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135435648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).