1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H22N4O3S — CID 55410212

IUPAC1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(O)COCc3ccccc3)nnc12
InChIInChI=1S/C22H22N4O3S/c1-2-12-25-20(28)18-10-6-7-11-19(18)26-21(25)23-24-22(26)30-15-17(27)14-29-13-16-8-4-3-5-9-16/h2-11,17,27H,1,12-15H2
InChIKeyFAPLUDISFPPPEF-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.90
Rot. Bonds9

About 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55410212) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55410212
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(O)COCc3ccccc3)nnc12
InChIInChI=1S/C22H22N4O3S/c1-2-12-25-20(28)18-10-6-7-11-19(18)26-21(25)23-24-22(26)30-15-17(27)14-29-13-16-8-4-3-5-9-16/h2-11,17,27H,1,12-15H2
InChIKeyFAPLUDISFPPPEF-UHFFFAOYSA-N
XLogP2.90
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
1-(2-propan-2-yloxyethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84602469
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
1-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55634947
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34818845
5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
CID 112775926
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55410212) is 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCC(O)COCc3ccccc3)nnc12.
What is the InChIKey of 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FAPLUDISFPPPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-12-25-20(28)18-10-6-7-11-19(18)26-21(25)23-24-22(26)30-15-17(27)14-29-13-16-8-4-3-5-9-16/h2-11,17,27H,1,12-15H2.
What are the key properties of 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 422.51 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55410212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).