(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H26N4O2S — CID 137236073

IUPAC(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OCc2ccccc2)C(=O)N1
InChIInChI=1S/C27H26N4O2S/c1-2-3-17-34-27-29-26(32)24-20-13-7-9-15-22(20)28-25(31(24)30-27)21-14-8-10-16-23(21)33-18-19-11-5-4-6-12-19/h4-16,25H,2-3,17-18H2,1H3,(H,29,30,32)/t25-/m1/s1
InChIKeyJBVBKWXUYDLGTA-RUZDIDTESA-N
MW470.60 g/mol
LogP3.94
Rot. Bonds7

About (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236073) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236073
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OCc2ccccc2)C(=O)N1
InChIInChI=1S/C27H26N4O2S/c1-2-3-17-34-27-29-26(32)24-20-13-7-9-15-22(20)28-25(31(24)30-27)21-14-8-10-16-23(21)33-18-19-11-5-4-6-12-19/h4-16,25H,2-3,17-18H2,1H3,(H,29,30,32)/t25-/m1/s1
InChIKeyJBVBKWXUYDLGTA-RUZDIDTESA-N
XLogP3.94
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236073) is (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OCc2ccccc2)C(=O)N1.
What is the InChIKey of (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JBVBKWXUYDLGTA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-2-3-17-34-27-29-26(32)24-20-13-7-9-15-22(20)28-25(31(24)30-27)21-14-8-10-16-23(21)33-18-19-11-5-4-6-12-19/h4-16,25H,2-3,17-18H2,1H3,(H,29,30,32)/t25-/m1/s1.
What are the key properties of (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 470.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).