1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H20ClFN4O2S — CID 42243499

IUPAC1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc12
InChIInChI=1S/C21H20ClFN4O2S/c1-2-29-11-5-10-26-19(28)16-6-3-4-7-18(16)27-20(26)24-25-21(27)30-13-14-8-9-15(23)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyTWZDJVBDSFACLY-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.56
Rot. Bonds8

About 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42243499) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42243499
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc12
InChIInChI=1S/C21H20ClFN4O2S/c1-2-29-11-5-10-26-19(28)16-6-3-4-7-18(16)27-20(26)24-25-21(27)30-13-14-8-9-15(23)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyTWZDJVBDSFACLY-UHFFFAOYSA-N
XLogP4.56
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508348
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39808421
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31107001
1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55833448

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42243499) is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc12.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is TWZDJVBDSFACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c1-2-29-11-5-10-26-19(28)16-6-3-4-7-18(16)27-20(26)24-25-21(27)30-13-14-8-9-15(23)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 446.94 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).