3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C24H21N5O3S — CID 51365891

IUPAC3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIInChI=1S/C24H21N5O3S/c1-2-32-18-10-8-9-17(15-18)16-25-22-20-13-6-7-14-21(20)29-23(26-22)24(27-28-29)33(30,31)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,25,26)
InChIKeyPDCRRGWHQMNGNC-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.12
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 51365891) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID51365891
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIInChI=1S/C24H21N5O3S/c1-2-32-18-10-8-9-17(15-18)16-25-22-20-13-6-7-14-21(20)29-23(26-22)24(27-28-29)33(30,31)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,25,26)
InChIKeyPDCRRGWHQMNGNC-UHFFFAOYSA-N
XLogP4.12
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 51365891) is 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is CCOc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is PDCRRGWHQMNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-2-32-18-10-8-9-17(15-18)16-25-22-20-13-6-7-14-21(20)29-23(26-22)24(27-28-29)33(30,31)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,25,26).
What are the key properties of 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 459.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 51365891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).