N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate

C21H18FN5O4S — CID 173292060

IUPACN-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate
SMILESO.O=S(=O)(NC1=CC2=C(O)N(c3ccc(F)cc3)NN2c2ccccc21)c1cccnc1
InChIInChI=1S/C21H16FN5O3S.H2O/c22-14-7-9-15(10-8-14)26-21(28)20-12-18(17-5-1-2-6-19(17)27(20)25-26)24-31(29,30)16-4-3-11-23-13-16;/h1-13,24-25,28H;1H2
InChIKeyIWWKEASRMCAWDS-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.20
Rot. Bonds4

About N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate

N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate (PubChem CID 173292060) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate
PubChem CID173292060
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate
SMILESO.O=S(=O)(NC1=CC2=C(O)N(c3ccc(F)cc3)NN2c2ccccc21)c1cccnc1
InChIInChI=1S/C21H16FN5O3S.H2O/c22-14-7-9-15(10-8-14)26-21(28)20-12-18(17-5-1-2-6-19(17)27(20)25-26)24-31(29,30)16-4-3-11-23-13-16;/h1-13,24-25,28H;1H2
InChIKeyIWWKEASRMCAWDS-UHFFFAOYSA-N
XLogP2.20
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate?
The IUPAC name of N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate (CID 173292060) is N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate.
What is the SMILES notation for N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate?
The canonical SMILES for N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate is O.O=S(=O)(NC1=CC2=C(O)N(c3ccc(F)cc3)NN2c2ccccc21)c1cccnc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate?
The InChIKey is IWWKEASRMCAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S.H2O/c22-14-7-9-15(10-8-14)26-21(28)20-12-18(17-5-1-2-6-19(17)27(20)25-26)24-31(29,30)16-4-3-11-23-13-16;/h1-13,24-25,28H;1H2.
What are the key properties of N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate?
N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate has a molecular weight of 455.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-3-hydroxy-1H-triazolo[1,5-a]quinolin-5-yl]pyridine-3-sulfonamide;hydrate is sourced from PubChem (CID 173292060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).