1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H19BrN4OS — CID 16516975

IUPAC1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCc3ccc(Br)cc3)nnc12
InChIInChI=1S/C20H19BrN4OS/c1-2-3-12-24-18(26)16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-13-14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyNNIXKUCEKXMUCB-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.90
Rot. Bonds6

About 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16516975) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16516975
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCc3ccc(Br)cc3)nnc12
InChIInChI=1S/C20H19BrN4OS/c1-2-3-12-24-18(26)16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-13-14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyNNIXKUCEKXMUCB-UHFFFAOYSA-N
XLogP4.90
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
1-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573524
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
N-[4-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55996612

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16516975) is 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SCc3ccc(Br)cc3)nnc12.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NNIXKUCEKXMUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c1-2-3-12-24-18(26)16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-13-14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 443.37 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16516975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).