4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H22FN7O2S — CID 36541057

IUPAC4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nnc2n(CC)c(=O)c3ccccc3n12
InChIInChI=1S/C24H22FN7O2S/c1-3-13-31-20(14-34-19-12-8-6-10-17(19)25)26-29-24(31)35-15-21-27-28-23-30(4-2)22(33)16-9-5-7-11-18(16)32(21)23/h3,5-12H,1,4,13-15H2,2H3
InChIKeyHNJAOVZSCVKNOT-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.85
Rot. Bonds9

About 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 36541057) has the molecular formula C24H22FN7O2S and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID36541057
Molecular FormulaC24H22FN7O2S
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1nnc2n(CC)c(=O)c3ccccc3n12
InChIInChI=1S/C24H22FN7O2S/c1-3-13-31-20(14-34-19-12-8-6-10-17(19)25)26-29-24(31)35-15-21-27-28-23-30(4-2)22(33)16-9-5-7-11-18(16)32(21)23/h3,5-12H,1,4,13-15H2,2H3
InChIKeyHNJAOVZSCVKNOT-UHFFFAOYSA-N
XLogP3.85
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55390297
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2529114
1-[(2,3-dimethylphenoxy)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38773071
5-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 55534230
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 37098613
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 36541057) is 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(COc2ccccc2F)nnc1SCc1nnc2n(CC)c(=O)c3ccccc3n12.
What is the InChIKey of 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HNJAOVZSCVKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2S/c1-3-13-31-20(14-34-19-12-8-6-10-17(19)25)26-29-24(31)35-15-21-27-28-23-30(4-2)22(33)16-9-5-7-11-18(16)32(21)23/h3,5-12H,1,4,13-15H2,2H3.
What are the key properties of 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 491.55 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 36541057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).