(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H24N4OS — CID 137237750

IUPAC(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C22H24N4OS/c1-4-13-28-22-24-21(27)19-17-7-5-6-8-18(17)23-20(26(19)25-22)16-11-9-15(10-12-16)14(2)3/h5-12,14,20H,4,13H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyOFVCZIBEXIGVFY-FQEVSTJZSA-N
MW392.53 g/mol
LogP3.10
Rot. Bonds4

About (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237750) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237750
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C22H24N4OS/c1-4-13-28-22-24-21(27)19-17-7-5-6-8-18(17)23-20(26(19)25-22)16-11-9-15(10-12-16)14(2)3/h5-12,14,20H,4,13H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyOFVCZIBEXIGVFY-FQEVSTJZSA-N
XLogP3.10
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237750) is (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(C(C)C)cc2)C(=O)N1.
What is the InChIKey of (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is OFVCZIBEXIGVFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-4-13-28-22-24-21(27)19-17-7-5-6-8-18(17)23-20(26(19)25-22)16-11-9-15(10-12-16)14(2)3/h5-12,14,20H,4,13H2,1-3H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 392.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-propan-2-ylphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).