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

C22H17N5O2S — CID 20878431

IUPAC3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N5O2S/c28-30(29,17-11-5-2-6-12-17)22-21-24-20(23-15-16-9-3-1-4-10-16)18-13-7-8-14-19(18)27(21)26-25-22/h1-14H,15H2,(H,23,24)
InChIKeyNRZSBSXASODLTG-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.72
Rot. Bonds5

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

3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878431) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878431
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N5O2S/c28-30(29,17-11-5-2-6-12-17)22-21-24-20(23-15-16-9-3-1-4-10-16)18-13-7-8-14-19(18)27(21)26-25-22/h1-14H,15H2,(H,23,24)
InChIKeyNRZSBSXASODLTG-UHFFFAOYSA-N
XLogP3.72
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine (CID 20878431) is 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is NRZSBSXASODLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c28-30(29,17-11-5-2-6-12-17)22-21-24-20(23-15-16-9-3-1-4-10-16)18-13-7-8-14-19(18)27(21)26-25-22/h1-14H,15H2,(H,23,24).
What are the key properties of 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 415.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).