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

C23H18FN5O2S — CID 95183236

IUPAC3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESC[C@H](Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H18FN5O2S/c1-15(16-11-13-17(24)14-12-16)25-21-19-9-5-6-10-20(19)29-22(26-21)23(27-28-29)32(30,31)18-7-3-2-4-8-18/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyNMRJJCNDZSYQCB-HNNXBMFYSA-N
MW447.50 g/mol
LogP4.42
Rot. Bonds5

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

3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 95183236) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID95183236
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Name3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESC[C@H](Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H18FN5O2S/c1-15(16-11-13-17(24)14-12-16)25-21-19-9-5-6-10-20(19)29-22(26-21)23(27-28-29)32(30,31)18-7-3-2-4-8-18/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyNMRJJCNDZSYQCB-HNNXBMFYSA-N
XLogP4.42
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine (CID 95183236) is 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine is C[C@H](Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is NMRJJCNDZSYQCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c1-15(16-11-13-17(24)14-12-16)25-21-19-9-5-6-10-20(19)29-22(26-21)23(27-28-29)32(30,31)18-7-3-2-4-8-18/h2-15H,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 447.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 95183236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).