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

C23H21N9OS — CID 2482938

IUPAC1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12
InChIInChI=1S/C23H21N9OS/c1-3-12-31-19(33)15-9-5-7-11-17(15)32-22(31)29-30-23(32)34-13-18-26-20(24)28-21(27-18)25-16-10-6-4-8-14(16)2/h3-11H,1,12-13H2,2H3,(H3,24,25,26,27,28)
InChIKeyPCVKZGCXKPOIJV-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.34
Rot. Bonds7

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

1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2482938) has the molecular formula C23H21N9OS and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2482938
Molecular FormulaC23H21N9OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12
InChIInChI=1S/C23H21N9OS/c1-3-12-31-19(33)15-9-5-7-11-17(15)32-22(31)29-30-23(32)34-13-18-26-20(24)28-21(27-18)25-16-10-6-4-8-14(16)2/h3-11H,1,12-13H2,2H3,(H3,24,25,26,27,28)
InChIKeyPCVKZGCXKPOIJV-UHFFFAOYSA-N
XLogP3.34
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2482938) is 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12.
What is the InChIKey of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PCVKZGCXKPOIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9OS/c1-3-12-31-19(33)15-9-5-7-11-17(15)32-22(31)29-30-23(32)34-13-18-26-20(24)28-21(27-18)25-16-10-6-4-8-14(16)2/h3-11H,1,12-13H2,2H3,(H3,24,25,26,27,28).
What are the key properties of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 471.55 g/mol, XLogP of 3.34, 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-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2482938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).