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

C18H15ClN4OS — CID 137236847

IUPAC(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(Cl)cc3)=NN21
InChIInChI=1S/C18H15ClN4OS/c1-11-20-15-5-3-2-4-14(15)16-17(24)21-18(22-23(11)16)25-10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m1/s1
InChIKeyRCJGOSTZTIVBHY-LLVKDONJSA-N
MW370.87 g/mol
LogP2.06
Rot. Bonds2

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

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236847) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236847
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(Cl)cc3)=NN21
InChIInChI=1S/C18H15ClN4OS/c1-11-20-15-5-3-2-4-14(15)16-17(24)21-18(22-23(11)16)25-10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m1/s1
InChIKeyRCJGOSTZTIVBHY-LLVKDONJSA-N
XLogP2.06
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236847) is (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-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-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(Cl)cc3)=NN21.
What is the InChIKey of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RCJGOSTZTIVBHY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-11-20-15-5-3-2-4-14(15)16-17(24)21-18(22-23(11)16)25-10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3,(H,21,22,24)/t11-/m1/s1.
What are the key properties of (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 370.87 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).