3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine

C21H21N5O3S — CID 6623051

IUPAC3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)cc1
InChIInChI=1S/C21H21N5O3S/c1-14-8-10-16(11-9-14)30(27,28)21-20-23-19(22-13-15-5-4-12-29-15)17-6-2-3-7-18(17)26(20)25-24-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,23)
InChIKeyQZNRFIVDGBRAHK-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine

3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 6623051) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID6623051
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)cc1
InChIInChI=1S/C21H21N5O3S/c1-14-8-10-16(11-9-14)30(27,28)21-20-23-19(22-13-15-5-4-12-29-15)17-6-2-3-7-18(17)26(20)25-24-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,23)
InChIKeyQZNRFIVDGBRAHK-UHFFFAOYSA-N
XLogP3.01
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine (CID 6623051) is 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is QZNRFIVDGBRAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-14-8-10-16(11-9-14)30(27,28)21-20-23-19(22-13-15-5-4-12-29-15)17-6-2-3-7-18(17)26(20)25-24-21/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,22,23).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 423.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 6623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).