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

C23H19N5OS — CID 137236220

IUPAC(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccncc3)C(=O)N2)cc1
InChIInChI=1S/C23H19N5OS/c1-15-6-8-16(9-7-15)14-30-23-26-22(29)20-18-4-2-3-5-19(18)25-21(28(20)27-23)17-10-12-24-13-11-17/h2-13,21H,14H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyBITVOHMHVFPJAQ-NRFANRHFSA-N
MW413.51 g/mol
LogP2.47
Rot. Bonds3

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

(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236220) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236220
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccncc3)C(=O)N2)cc1
InChIInChI=1S/C23H19N5OS/c1-15-6-8-16(9-7-15)14-30-23-26-22(29)20-18-4-2-3-5-19(18)25-21(28(20)27-23)17-10-12-24-13-11-17/h2-13,21H,14H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyBITVOHMHVFPJAQ-NRFANRHFSA-N
XLogP2.47
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236220) is (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccncc3)C(=O)N2)cc1.
What is the InChIKey of (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BITVOHMHVFPJAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-15-6-8-16(9-7-15)14-30-23-26-22(29)20-18-4-2-3-5-19(18)25-21(28(20)27-23)17-10-12-24-13-11-17/h2-13,21H,14H2,1H3,(H,26,27,29)/t21-/m0/s1.
What are the key properties of (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 413.51 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-methylphenyl)methylsulfanyl]-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).