1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C27H23N7OS — CID 38932191

IUPAC1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc(N)c4ccccc4n3)nnc12
InChIInChI=1S/C27H23N7OS/c1-16(2)17-9-4-7-13-21(17)33-25(35)19-11-5-8-14-22(19)34-26(33)31-32-27(34)36-15-23-29-20-12-6-3-10-18(20)24(28)30-23/h3-14,16H,15H2,1-2H3,(H2,28,29,30)
InChIKeyVJYWOWJMLNZWNB-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.97
Rot. Bonds5

About 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 38932191) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID38932191
Molecular FormulaC27H23N7OS
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc(N)c4ccccc4n3)nnc12
InChIInChI=1S/C27H23N7OS/c1-16(2)17-9-4-7-13-21(17)33-25(35)19-11-5-8-14-22(19)34-26(33)31-32-27(34)36-15-23-29-20-12-6-3-10-18(20)24(28)30-23/h3-14,16H,15H2,1-2H3,(H2,28,29,30)
InChIKeyVJYWOWJMLNZWNB-UHFFFAOYSA-N
XLogP4.97
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070
N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 31655037
1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784987
1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784974
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
4-(2,3-dimethylphenyl)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996373
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)quinazolin-4-amine
CID 17451357
4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
CID 2634173
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
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 38932191) is 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)c1ccccc1-n1c(=O)c2ccccc2n2c(SCc3nc(N)c4ccccc4n3)nnc12.
What is the InChIKey of 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VJYWOWJMLNZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-16(2)17-9-4-7-13-21(17)33-25(35)19-11-5-8-14-22(19)34-26(33)31-32-27(34)36-15-23-29-20-12-6-3-10-18(20)24(28)30-23/h3-14,16H,15H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 493.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 38932191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).