3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine

C20H21N5O2S — CID 46880599

IUPAC3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(C)ccc12
InChIInChI=1S/C20H21N5O2S/c1-4-24(5-2)18-16-12-11-14(3)13-17(16)25-19(21-18)20(22-23-25)28(26,27)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3
InChIKeyLECVUDBRIFGWJY-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.26
Rot. Bonds5

About 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 46880599) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID46880599
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(C)ccc12
InChIInChI=1S/C20H21N5O2S/c1-4-24(5-2)18-16-12-11-14(3)13-17(16)25-19(21-18)20(22-23-25)28(26,27)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3
InChIKeyLECVUDBRIFGWJY-UHFFFAOYSA-N
XLogP3.26
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine (CID 46880599) is 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine is CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(C)ccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is LECVUDBRIFGWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-24(5-2)18-16-12-11-14(3)13-17(16)25-19(21-18)20(22-23-25)28(26,27)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 395.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 46880599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).