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

C20H19N5O3S — CID 20878441

IUPAC3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NCC1CCCO1)c1ccccc12
InChIInChI=1S/C20H19N5O3S/c26-29(27,15-8-2-1-3-9-15)20-19-22-18(21-13-14-7-6-12-28-14)16-10-4-5-11-17(16)25(19)24-23-20/h1-5,8-11,14H,6-7,12-13H2,(H,21,22)
InChIKeyXODONOKIDDFKNU-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.70
Rot. Bonds5

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

3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878441) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID20878441
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(NCC1CCCO1)c1ccccc12
InChIInChI=1S/C20H19N5O3S/c26-29(27,15-8-2-1-3-9-15)20-19-22-18(21-13-14-7-6-12-28-14)16-10-4-5-11-17(16)25(19)24-23-20/h1-5,8-11,14H,6-7,12-13H2,(H,21,22)
InChIKeyXODONOKIDDFKNU-UHFFFAOYSA-N
XLogP2.70
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine (CID 20878441) is 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccccc1)c1nnn2c1nc(NCC1CCCO1)c1ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is XODONOKIDDFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-29(27,15-8-2-1-3-9-15)20-19-22-18(21-13-14-7-6-12-28-14)16-10-4-5-11-17(16)25(19)24-23-20/h1-5,8-11,14H,6-7,12-13H2,(H,21,22).
What are the key properties of 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 409.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(oxolan-2-ylmethyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).