(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H24N4O2S — CID 137237081

IUPAC(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCCCC)=NN32)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-5-15-30-23-25-22(28)20-18-8-6-7-9-19(18)24-21(27(20)26-23)16-10-12-17(13-11-16)29-14-4-2/h4,6-13,21H,2-3,5,14-15H2,1H3,(H,25,26,28)/t21-/m0/s1
InChIKeyDVNYHUIVQSYCGD-NRFANRHFSA-N
MW420.54 g/mol
LogP2.93
Rot. Bonds7

About (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237081) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237081
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCCCC)=NN32)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-5-15-30-23-25-22(28)20-18-8-6-7-9-19(18)24-21(27(20)26-23)16-10-12-17(13-11-16)29-14-4-2/h4,6-13,21H,2-3,5,14-15H2,1H3,(H,25,26,28)/t21-/m0/s1
InChIKeyDVNYHUIVQSYCGD-NRFANRHFSA-N
XLogP2.93
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-butylsulfanyl-6-(4-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236691
(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236102
6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940976
(6R)-3-butylsulfanyl-6-[4-(dipropylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236279
(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235597
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940870
(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235575
6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940711
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236376
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940905
(6S)-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237554

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237081) is (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCCCC)=NN32)cc1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DVNYHUIVQSYCGD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-5-15-30-23-25-22(28)20-18-8-6-7-9-19(18)24-21(27(20)26-23)16-10-12-17(13-11-16)29-14-4-2/h4,6-13,21H,2-3,5,14-15H2,1H3,(H,25,26,28)/t21-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 420.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-(4-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).