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

C23H19N5O3S — CID 2135166

IUPAC3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCOc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C23H19N5O3S/c1-31-20-14-8-5-9-16(20)15-24-21-18-12-6-7-13-19(18)28-22(25-21)23(26-27-28)32(29,30)17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyJCEWRIXPCNQLIE-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.73
Rot. Bonds6

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

3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2135166) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID2135166
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCOc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C23H19N5O3S/c1-31-20-14-8-5-9-16(20)15-24-21-18-12-6-7-13-19(18)28-22(25-21)23(26-27-28)32(29,30)17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,24,25)
InChIKeyJCEWRIXPCNQLIE-UHFFFAOYSA-N
XLogP3.73
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 2135166) is 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is JCEWRIXPCNQLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-31-20-14-8-5-9-16(20)15-24-21-18-12-6-7-13-19(18)28-22(25-21)23(26-27-28)32(29,30)17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 445.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).