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

C22H16ClN5OS — CID 137236850

IUPAC(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@H]2c1ccncc1
InChIInChI=1S/C22H16ClN5OS/c23-16-7-5-14(6-8-16)13-30-22-26-21(29)19-17-3-1-2-4-18(17)25-20(28(19)27-22)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,26,27,29)/t20-/m1/s1
InChIKeyRIGQOBNAORLWMB-HXUWFJFHSA-N
MW433.92 g/mol
LogP2.81
Rot. Bonds3

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

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236850) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236850
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@H]2c1ccncc1
InChIInChI=1S/C22H16ClN5OS/c23-16-7-5-14(6-8-16)13-30-22-26-21(29)19-17-3-1-2-4-18(17)25-20(28(19)27-22)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,26,27,29)/t20-/m1/s1
InChIKeyRIGQOBNAORLWMB-HXUWFJFHSA-N
XLogP2.81
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236850) is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@H]2c1ccncc1.
What is the InChIKey of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RIGQOBNAORLWMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c23-16-7-5-14(6-8-16)13-30-22-26-21(29)19-17-3-1-2-4-18(17)25-20(28(19)27-22)15-9-11-24-12-10-15/h1-12,20H,13H2,(H,26,27,29)/t20-/m1/s1.
What are the key properties of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 433.92 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).