3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H18FN5OS — CID 136939539

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)n1
InChIInChI=1S/C23H18FN5OS/c1-14-7-6-12-19(25-14)21-26-18-11-5-3-9-16(18)20-22(30)27-23(28-29(20)21)31-13-15-8-2-4-10-17(15)24/h2-12,21H,13H2,1H3,(H,27,28,30)
InChIKeyKWBMTFICBHGLAC-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.61
Rot. Bonds3

About 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939539) has the molecular formula C23H18FN5OS and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939539
Molecular FormulaC23H18FN5OS
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)n1
InChIInChI=1S/C23H18FN5OS/c1-14-7-6-12-19(25-14)21-26-18-11-5-3-9-16(18)20-22(30)27-23(28-29(20)21)31-13-15-8-2-4-10-17(15)24/h2-12,21H,13H2,1H3,(H,27,28,30)
InChIKeyKWBMTFICBHGLAC-UHFFFAOYSA-N
XLogP2.61
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939539) is 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)n1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KWBMTFICBHGLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5OS/c1-14-7-6-12-19(25-14)21-26-18-11-5-3-9-16(18)20-22(30)27-23(28-29(20)21)31-13-15-8-2-4-10-17(15)24/h2-12,21H,13H2,1H3,(H,27,28,30).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 431.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).