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

C20H16ClN9OS — CID 24562720

IUPAC1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)nnc12
InChIInChI=1S/C20H16ClN9OS/c1-29-16(31)13-4-2-3-5-14(13)30-19(29)27-28-20(30)32-10-15-24-17(22)26-18(25-15)23-12-8-6-11(21)7-9-12/h2-9H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyDUMWTPZEYJWSST-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.04
Rot. Bonds5

About 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

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 (PubChem CID 24562720) has the molecular formula C20H16ClN9OS and a molecular weight of 465.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID24562720
Molecular FormulaC20H16ClN9OS
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)nnc12
InChIInChI=1S/C20H16ClN9OS/c1-29-16(31)13-4-2-3-5-14(13)30-19(29)27-28-20(30)32-10-15-24-17(22)26-18(25-15)23-12-8-6-11(21)7-9-12/h2-9H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyDUMWTPZEYJWSST-UHFFFAOYSA-N
XLogP3.04
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17450512
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35459453
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27058779
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195596
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
4-methyl-1-[(2-phenoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195906
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55441440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)nnc12.
What is the InChIKey of 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?
The InChIKey is DUMWTPZEYJWSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN9OS/c1-29-16(31)13-4-2-3-5-14(13)30-19(29)27-28-20(30)32-10-15-24-17(22)26-18(25-15)23-12-8-6-11(21)7-9-12/h2-9H,10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 465.93 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24562720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).