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

C26H22N4O2S — CID 137237040

IUPAC(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OCc3ccccc3)c2)C(=O)N1
InChIInChI=1S/C26H22N4O2S/c1-2-15-33-26-28-25(31)23-21-13-6-7-14-22(21)27-24(30(23)29-26)19-11-8-12-20(16-19)32-17-18-9-4-3-5-10-18/h2-14,16,24H,1,15,17H2,(H,28,29,31)/t24-/m1/s1
InChIKeyZLIPIBJCORQDGW-XMMPIXPASA-N
MW454.56 g/mol
LogP3.33
Rot. Bonds6

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

(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237040) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237040
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OCc3ccccc3)c2)C(=O)N1
InChIInChI=1S/C26H22N4O2S/c1-2-15-33-26-28-25(31)23-21-13-6-7-14-22(21)27-24(30(23)29-26)19-11-8-12-20(16-19)32-17-18-9-4-3-5-10-18/h2-14,16,24H,1,15,17H2,(H,28,29,31)/t24-/m1/s1
InChIKeyZLIPIBJCORQDGW-XMMPIXPASA-N
XLogP3.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.33
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

3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939472
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940252
(6R)-3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235624
6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940702
(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237158
(6R)-3-ethylsulfanyl-6-(3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235798
6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939296
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940337
3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940861
6-(2-bromo-5-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940536
(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235654
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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237040) is (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(OCc3ccccc3)c2)C(=O)N1.
What is the InChIKey of (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZLIPIBJCORQDGW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-2-15-33-26-28-25(31)23-21-13-6-7-14-22(21)27-24(30(23)29-26)19-11-8-12-20(16-19)32-17-18-9-4-3-5-10-18/h2-14,16,24H,1,15,17H2,(H,28,29,31)/t24-/m1/s1.
What are the key properties of (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 454.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).