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

C25H22N4OS — CID 137236255

IUPAC(6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C25H22N4OS/c1-16-7-11-18(12-8-16)15-31-25-27-24(30)22-20-5-3-4-6-21(20)26-23(29(22)28-25)19-13-9-17(2)10-14-19/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m0/s1
InChIKeyDQPNLHGCDQNMIW-QHCPKHFHSA-N
MW426.55 g/mol
LogP3.38
Rot. Bonds3

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

(6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236255) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236255
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C25H22N4OS/c1-16-7-11-18(12-8-16)15-31-25-27-24(30)22-20-5-3-4-6-21(20)26-23(29(22)28-25)19-13-9-17(2)10-14-19/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m0/s1
InChIKeyDQPNLHGCDQNMIW-QHCPKHFHSA-N
XLogP3.38
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236255) is (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccc(C)cc3)C(=O)N2)cc1.
What is the InChIKey of (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DQPNLHGCDQNMIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-16-7-11-18(12-8-16)15-31-25-27-24(30)22-20-5-3-4-6-21(20)26-23(29(22)28-25)19-13-9-17(2)10-14-19/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m0/s1.
What are the key properties of (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 426.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).