N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

C20H16FN5O2S — CID 47082788

IUPACN-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESCc1nn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2nc1=O
InChIInChI=1S/C20H16FN5O2S/c1-12-19(28)24-18-15-4-2-3-5-16(15)23-20(26(18)25-12)29-11-17(27)22-10-13-6-8-14(21)9-7-13/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyBNICRAHEVLRSOO-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.49
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (PubChem CID 47082788) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
PubChem CID47082788
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
SMILESCc1nn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2nc1=O
InChIInChI=1S/C20H16FN5O2S/c1-12-19(28)24-18-15-4-2-3-5-16(15)23-20(26(18)25-12)29-11-17(27)22-10-13-6-8-14(21)9-7-13/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyBNICRAHEVLRSOO-UHFFFAOYSA-N
XLogP2.49
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide (CID 47082788) is N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is Cc1nn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccccc3c2nc1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
The InChIKey is BNICRAHEVLRSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-12-19(28)24-18-15-4-2-3-5-16(15)23-20(26(18)25-12)29-11-17(27)22-10-13-6-8-14(21)9-7-13/h2-9H,10-11H2,1H3,(H,22,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide has a molecular weight of 409.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 47082788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).