7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H16Cl2N4OS — CID 46298587

IUPAC7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccc(Cl)cc3)nnc12
InChIInChI=1S/C19H16Cl2N4OS/c1-2-9-24-17(26)15-10-14(21)7-8-16(15)25-18(24)22-23-19(25)27-11-12-3-5-13(20)6-4-12/h3-8,10H,2,9,11H2,1H3
InChIKeyBRVYXWYWEDMOCU-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.05
Rot. Bonds5

About 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46298587) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 g/mol. Its IUPAC name is 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46298587
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccc(Cl)cc3)nnc12
InChIInChI=1S/C19H16Cl2N4OS/c1-2-9-24-17(26)15-10-14(21)7-8-16(15)25-18(24)22-23-19(25)27-11-12-3-5-13(20)6-4-12/h3-8,10H,2,9,11H2,1H3
InChIKeyBRVYXWYWEDMOCU-UHFFFAOYSA-N
XLogP5.05
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 92888190
8-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298582
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493043
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
12-[(4-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770557
7-chloro-1-[(2-chlorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773912
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828062
1-benzylsulfanyl-7-fluoro-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773988
2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 50768996

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46298587) is 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccc(Cl)cc3)nnc12.
What is the InChIKey of 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BRVYXWYWEDMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c1-2-9-24-17(26)15-10-14(21)7-8-16(15)25-18(24)22-23-19(25)27-11-12-3-5-13(20)6-4-12/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 419.34 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46298587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).