3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine

C21H21N5O2S — CID 20878450

IUPAC3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1ccccc12
InChIInChI=1S/C21H21N5O2S/c27-29(28,16-11-5-2-6-12-16)21-20-23-19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)26(20)25-24-21/h2,5-8,11-15H,1,3-4,9-10H2,(H,22,23)
InChIKeyMBTWLFCGYCJEDL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.85
Rot. Bonds4

About 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878450) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878450
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1ccccc12
InChIInChI=1S/C21H21N5O2S/c27-29(28,16-11-5-2-6-12-16)21-20-23-19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)26(20)25-24-21/h2,5-8,11-15H,1,3-4,9-10H2,(H,22,23)
InChIKeyMBTWLFCGYCJEDL-UHFFFAOYSA-N
XLogP3.85
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine (CID 20878450) is 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is MBTWLFCGYCJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-29(28,16-11-5-2-6-12-16)21-20-23-19(22-15-9-3-1-4-10-15)17-13-7-8-14-18(17)26(20)25-24-21/h2,5-8,11-15H,1,3-4,9-10H2,(H,22,23).
What are the key properties of 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 407.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-cyclohexyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).