S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate

C12H14FN7O3S — CID 141494893

IUPACS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate
SMILESCC1=NNC(=O)N(NC(=O)NNSC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN7O3S/c1-7-6-20(11(22)17-15-7)18-10(21)16-19-24-12(23)14-9-4-2-8(13)3-5-9/h2-5,19H,6H2,1H3,(H,14,23)(H,17,22)(H2,16,18,21)
InChIKeyLRYKTUOHIVOTJX-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.13
Rot. Bonds4

About S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate

S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate (PubChem CID 141494893) has the molecular formula C12H14FN7O3S and a molecular weight of 355.36 g/mol. Its IUPAC name is S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate
PubChem CID141494893
Molecular FormulaC12H14FN7O3S
Molecular Weight355.36 g/mol
Exact Mass355.09
IUPAC NameS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate
SMILESCC1=NNC(=O)N(NC(=O)NNSC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN7O3S/c1-7-6-20(11(22)17-15-7)18-10(21)16-19-24-12(23)14-9-4-2-8(13)3-5-9/h2-5,19H,6H2,1H3,(H,14,23)(H,17,22)(H2,16,18,21)
InChIKeyLRYKTUOHIVOTJX-UHFFFAOYSA-N
XLogP1.13
TPSA126.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate?
The IUPAC name of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate (CID 141494893) is S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate.
What is the SMILES notation for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate?
The canonical SMILES for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate is CC1=NNC(=O)N(NC(=O)NNSC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate?
The InChIKey is LRYKTUOHIVOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN7O3S/c1-7-6-20(11(22)17-15-7)18-10(21)16-19-24-12(23)14-9-4-2-8(13)3-5-9/h2-5,19H,6H2,1H3,(H,14,23)(H,17,22)(H2,16,18,21).
What are the key properties of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate?
S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate has a molecular weight of 355.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-(4-fluorophenyl)carbamothioate is sourced from PubChem (CID 141494893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).