(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H16FN5OS — CID 137236304

IUPAC(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=N[C@@H]2c1cccnc1
InChIInChI=1S/C22H16FN5OS/c23-17-9-3-1-6-15(17)13-30-22-26-21(29)19-16-8-2-4-10-18(16)25-20(28(19)27-22)14-7-5-11-24-12-14/h1-12,20H,13H2,(H,26,27,29)/t20-/m0/s1
InChIKeyGKRDOLKYBQPKJH-FQEVSTJZSA-N
MW417.47 g/mol
LogP2.30
Rot. Bonds3

About (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236304) has the molecular formula C22H16FN5OS and a molecular weight of 417.47 g/mol. Its IUPAC name is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236304
Molecular FormulaC22H16FN5OS
Molecular Weight417.47 g/mol
Exact Mass417.11
IUPAC Name(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=N[C@@H]2c1cccnc1
InChIInChI=1S/C22H16FN5OS/c23-17-9-3-1-6-15(17)13-30-22-26-21(29)19-16-8-2-4-10-18(16)25-20(28(19)27-22)14-7-5-11-24-12-14/h1-12,20H,13H2,(H,26,27,29)/t20-/m0/s1
InChIKeyGKRDOLKYBQPKJH-FQEVSTJZSA-N
XLogP2.30
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236304) is (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=N[C@@H]2c1cccnc1.
What is the InChIKey of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GKRDOLKYBQPKJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16FN5OS/c23-17-9-3-1-6-15(17)13-30-22-26-21(29)19-16-8-2-4-10-18(16)25-20(28(19)27-22)14-7-5-11-24-12-14/h1-12,20H,13H2,(H,26,27,29)/t20-/m0/s1.
What are the key properties of (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 417.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).