1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H21N9OS — CID 28595728

IUPAC1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4)n3)nnc12
InChIInChI=1S/C22H21N9OS/c1-2-12-30-18(32)15-10-6-7-11-16(15)31-21(30)28-29-22(31)33-13-17-25-19(23)27-20(26-17)24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H3,23,24,25,26,27)
InChIKeyIRAATBGNMSWSAM-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.26
Rot. Bonds7

About 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 28595728) has the molecular formula C22H21N9OS and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID28595728
Molecular FormulaC22H21N9OS
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4)n3)nnc12
InChIInChI=1S/C22H21N9OS/c1-2-12-30-18(32)15-10-6-7-11-16(15)31-21(30)28-29-22(31)33-13-17-25-19(23)27-20(26-17)24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H3,23,24,25,26,27)
InChIKeyIRAATBGNMSWSAM-UHFFFAOYSA-N
XLogP3.26
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24562720
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4682357
6-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 40507353
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
1-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31721966
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17435138
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2663065
1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828062
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 28595728) is 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4)n3)nnc12.
What is the InChIKey of 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IRAATBGNMSWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9OS/c1-2-12-30-18(32)15-10-6-7-11-16(15)31-21(30)28-29-22(31)33-13-17-25-19(23)27-20(26-17)24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 459.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 28595728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).