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

C23H21N5OS — CID 137236203

IUPAC(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@H]3c3cccn3C)C(=O)N2)cc1
InChIInChI=1S/C23H21N5OS/c1-15-9-11-16(12-10-15)14-30-23-25-22(29)20-17-6-3-4-7-18(17)24-21(28(20)26-23)19-8-5-13-27(19)2/h3-13,21H,14H2,1-2H3,(H,25,26,29)/t21-/m1/s1
InChIKeyAUDMLBKQECEBJZ-OAQYLSRUSA-N
MW415.52 g/mol
LogP2.41
Rot. Bonds3

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

(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236203) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236203
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@H]3c3cccn3C)C(=O)N2)cc1
InChIInChI=1S/C23H21N5OS/c1-15-9-11-16(12-10-15)14-30-23-25-22(29)20-17-6-3-4-7-18(17)24-21(28(20)26-23)19-8-5-13-27(19)2/h3-13,21H,14H2,1-2H3,(H,25,26,29)/t21-/m1/s1
InChIKeyAUDMLBKQECEBJZ-OAQYLSRUSA-N
XLogP2.41
TPSA61.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

CID 135947791
CID 135947791
CID 136939531
CID 136939531
CID 136939532
CID 136939532
CID 136939539
CID 136939539
CID 137236304
CID 137236304
CID 137236305
CID 137236305
CID 137236442
CID 137236442
CID 137236449
CID 137236449
CID 137236733
CID 137236733
CID 137236734
CID 137236734
CID 20269515
CID 20269515
CID 54485583
CID 54485583

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236203) is (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=N[C@H]3c3cccn3C)C(=O)N2)cc1.
What is the InChIKey of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is AUDMLBKQECEBJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-9-11-16(12-10-15)14-30-23-25-22(29)20-17-6-3-4-7-18(17)24-21(28(20)26-23)19-8-5-13-27(19)2/h3-13,21H,14H2,1-2H3,(H,25,26,29)/t21-/m1/s1.
What are the key properties of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 415.52 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).