4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

C23H16Cl2FN5O2S — CID 3712970

IUPAC4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2FN5O2S/c24-16-5-1-14(2-6-16)20-13-21(15-3-9-18(26)10-4-15)31-23(27-20)28-22(29-31)30-34(32,33)19-11-7-17(25)8-12-19/h1-13,21H,(H2,27,28,29,30)
InChIKeyGJQYATKXQARDBG-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.58
Rot. Bonds5

About 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 3712970) has the molecular formula C23H16Cl2FN5O2S and a molecular weight of 516.39 g/mol. Its IUPAC name is 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID3712970
Molecular FormulaC23H16Cl2FN5O2S
Molecular Weight516.39 g/mol
Exact Mass515.04
IUPAC Name4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2FN5O2S/c24-16-5-1-14(2-6-16)20-13-21(15-3-9-18(26)10-4-15)31-23(27-20)28-22(29-31)30-34(32,33)19-11-7-17(25)8-12-19/h1-13,21H,(H2,27,28,29,30)
InChIKeyGJQYATKXQARDBG-UHFFFAOYSA-N
XLogP5.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 3712970) is 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is GJQYATKXQARDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O2S/c24-16-5-1-14(2-6-16)20-13-21(15-3-9-18(26)10-4-15)31-23(27-20)28-22(29-31)30-34(32,33)19-11-7-17(25)8-12-19/h1-13,21H,(H2,27,28,29,30).
What are the key properties of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 516.39 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3712970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).