3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine

C24H27N5O2S — CID 20878526

IUPAC3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2C)c2ccccc23)c1
InChIInChI=1S/C24H27N5O2S/c1-15-12-13-17(3)21(14-15)32(30,31)24-23-26-22(25-19-10-6-4-8-16(19)2)18-9-5-7-11-20(18)29(23)28-27-24/h5,7,9,11-14,16,19H,4,6,8,10H2,1-3H3,(H,25,26)
InChIKeyOQLKKCQTPNUZHC-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.72
Rot. Bonds4

About 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine

3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878526) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID20878526
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2C)c2ccccc23)c1
InChIInChI=1S/C24H27N5O2S/c1-15-12-13-17(3)21(14-15)32(30,31)24-23-26-22(25-19-10-6-4-8-16(19)2)18-9-5-7-11-20(18)29(23)28-27-24/h5,7,9,11-14,16,19H,4,6,8,10H2,1-3H3,(H,25,26)
InChIKeyOQLKKCQTPNUZHC-UHFFFAOYSA-N
XLogP4.72
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine (CID 20878526) is 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2C)c2ccccc23)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is OQLKKCQTPNUZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-12-13-17(3)21(14-15)32(30,31)24-23-26-22(25-19-10-6-4-8-16(19)2)18-9-5-7-11-20(18)29(23)28-27-24/h5,7,9,11-14,16,19H,4,6,8,10H2,1-3H3,(H,25,26).
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine?
3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 449.58 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).