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

C25H30N4OS — CID 137235575

IUPAC(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C25H30N4OS/c1-4-5-6-9-16-31-25-27-24(30)22-20-10-7-8-11-21(20)26-23(29(22)28-25)19-14-12-18(13-15-19)17(2)3/h7-8,10-15,17,23H,4-6,9,16H2,1-3H3,(H,27,28,30)/t23-/m1/s1
InChIKeyCDRIZWOZFNRCDV-HSZRJFAPSA-N
MW434.61 g/mol
LogP4.27
Rot. Bonds7

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

(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235575) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235575
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C25H30N4OS/c1-4-5-6-9-16-31-25-27-24(30)22-20-10-7-8-11-21(20)26-23(29(22)28-25)19-14-12-18(13-15-19)17(2)3/h7-8,10-15,17,23H,4-6,9,16H2,1-3H3,(H,27,28,30)/t23-/m1/s1
InChIKeyCDRIZWOZFNRCDV-HSZRJFAPSA-N
XLogP4.27
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235575) is (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(C(C)C)cc2)C(=O)N1.
What is the InChIKey of (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CDRIZWOZFNRCDV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-4-5-6-9-16-31-25-27-24(30)22-20-10-7-8-11-21(20)26-23(29(22)28-25)19-14-12-18(13-15-19)17(2)3/h7-8,10-15,17,23H,4-6,9,16H2,1-3H3,(H,27,28,30)/t23-/m1/s1.
What are the key properties of (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 434.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).