3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine

C23H18BrN5O2S — CID 18560443

IUPAC3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
InChIInChI=1S/C23H18BrN5O2S/c1-2-15-7-3-5-9-19(15)25-21-18-8-4-6-10-20(18)29-22(26-21)23(27-28-29)32(30,31)17-13-11-16(24)12-14-17/h3-14H,2H2,1H3,(H,25,26)
InChIKeyOFZLMUNQAJSBHH-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.18
Rot. Bonds5

About 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine

3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 18560443) has the molecular formula C23H18BrN5O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID18560443
Molecular FormulaC23H18BrN5O2S
Molecular Weight508.40 g/mol
Exact Mass507.04
IUPAC Name3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
InChIInChI=1S/C23H18BrN5O2S/c1-2-15-7-3-5-9-19(15)25-21-18-8-4-6-10-20(18)29-22(26-21)23(27-28-29)32(30,31)17-13-11-16(24)12-14-17/h3-14H,2H2,1H3,(H,25,26)
InChIKeyOFZLMUNQAJSBHH-UHFFFAOYSA-N
XLogP5.18
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 18560443) is 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine is CCc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is OFZLMUNQAJSBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2S/c1-2-15-7-3-5-9-19(15)25-21-18-8-4-6-10-20(18)29-22(26-21)23(27-28-29)32(30,31)17-13-11-16(24)12-14-17/h3-14H,2H2,1H3,(H,25,26).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 508.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-(2-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).