(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H19FN4OS — CID 29108881

IUPAC(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3
InChIInChI=1S/C23H19FN4OS/c1-14-4-2-3-5-16(14)13-30-23-26-22-25-20-10-17(15-6-8-18(24)9-7-15)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyTWNHWWRUSMQQEG-KRWDZBQOSA-N
MW418.50 g/mol
LogP4.78
Rot. Bonds4

About (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29108881) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29108881
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3
InChIInChI=1S/C23H19FN4OS/c1-14-4-2-3-5-16(14)13-30-23-26-22-25-20-10-17(15-6-8-18(24)9-7-15)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyTWNHWWRUSMQQEG-KRWDZBQOSA-N
XLogP4.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-(3-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156807
6-(2-methoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035424
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108853
6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421022
(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100631
ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
CID 16652608
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
(6R)-2-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29157079
2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228136

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29108881) is (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is TWNHWWRUSMQQEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14-4-2-3-5-16(14)13-30-23-26-22-25-20-10-17(15-6-8-18(24)9-7-15)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29108881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).