(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H29BrN4O2S — CID 137236592

IUPAC(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCOc1ccccc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SCCCC)=NN21
InChIInChI=1S/C25H29BrN4O2S/c1-3-5-9-14-32-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(31)28-25(29-30(22)23)33-15-6-4-2/h7-8,10-13,16,23H,3-6,9,14-15H2,1-2H3,(H,28,29,31)/t23-/m0/s1
InChIKeyVCPNLRNTZSQSET-QHCPKHFHSA-N
MW529.50 g/mol
LogP4.69
Rot. Bonds9

About (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236592) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236592
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC Name(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCOc1ccccc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SCCCC)=NN21
InChIInChI=1S/C25H29BrN4O2S/c1-3-5-9-14-32-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(31)28-25(29-30(22)23)33-15-6-4-2/h7-8,10-13,16,23H,3-6,9,14-15H2,1-2H3,(H,28,29,31)/t23-/m0/s1
InChIKeyVCPNLRNTZSQSET-QHCPKHFHSA-N
XLogP4.69
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 54.69
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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Related Compounds

10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939311
(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235664
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940870
10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940087
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237310
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236073
(6R)-10-bromo-3-butylsulfanyl-6-(1-methylpyrrol-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236405
(6S)-10-bromo-3-hexylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236809
10-bromo-3-butylsulfanyl-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939333
(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236345
10-bromo-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940776

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236592) is (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCOc1ccccc1[C@H]1N=c2ccc(Br)cc2=C2C(=O)NC(SCCCC)=NN21.
What is the InChIKey of (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VCPNLRNTZSQSET-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-3-5-9-14-32-21-11-8-7-10-18(21)23-27-20-13-12-17(26)16-19(20)22-24(31)28-25(29-30(22)23)33-15-6-4-2/h7-8,10-13,16,23H,3-6,9,14-15H2,1-2H3,(H,28,29,31)/t23-/m0/s1.
What are the key properties of (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 529.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).