3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine

C22H17N5O2S — CID 16757593

IUPAC3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C22H17N5O2S/c1-15-11-13-16(14-12-15)23-20-18-9-5-6-10-19(18)27-21(24-20)22(25-26-27)30(28,29)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24)
InChIKeyXXPYZMAGNZVZSH-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.16
Rot. Bonds4

About 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 16757593) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID16757593
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C22H17N5O2S/c1-15-11-13-16(14-12-15)23-20-18-9-5-6-10-19(18)27-21(24-20)22(25-26-27)30(28,29)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24)
InChIKeyXXPYZMAGNZVZSH-UHFFFAOYSA-N
XLogP4.16
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 16757593) is 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is XXPYZMAGNZVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-15-11-13-16(14-12-15)23-20-18-9-5-6-10-19(18)27-21(24-20)22(25-26-27)30(28,29)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,24).
What are the key properties of 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 415.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 16757593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).