6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H17BrN4O2S — CID 136940536

IUPAC6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc(OC)ccc2Br)C(=O)N1
InChIInChI=1S/C20H17BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(27-2)8-9-15(14)21/h3-9,11,18H,1,10H2,2H3,(H,23,24,26)
InChIKeyQIOHKBQZLFLDGJ-UHFFFAOYSA-N
MW457.35 g/mol
LogP2.52
Rot. Bonds4

About 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940536) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940536
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC Name6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc(OC)ccc2Br)C(=O)N1
InChIInChI=1S/C20H17BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(27-2)8-9-15(14)21/h3-9,11,18H,1,10H2,2H3,(H,23,24,26)
InChIKeyQIOHKBQZLFLDGJ-UHFFFAOYSA-N
XLogP2.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940259
6-(2-bromo-5-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940145
6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940305
(6S)-6-(5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236535
(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235654
(6R)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236393
(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237383
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237217
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(2,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236766
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940337
(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235798
(6R)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237890

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940536) is 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2cc(OC)ccc2Br)C(=O)N1.
What is the InChIKey of 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QIOHKBQZLFLDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S/c1-3-10-28-20-23-19(26)17-13-6-4-5-7-16(13)22-18(25(17)24-20)14-11-12(27-2)8-9-15(14)21/h3-9,11,18H,1,10H2,2H3,(H,23,24,26).
What are the key properties of 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 457.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).