3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide

C24H30F3N5O2S — CID 12003730

IUPAC3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2c(F)cc(F)cc2F)n[nH]1
InChIInChI=1S/C24H30F3N5O2S/c1-3-32(4-2)13-8-14-35(33,34)31-21(12-11-17-9-6-5-7-10-17)23-28-24(30-29-23)22-19(26)15-18(25)16-20(22)27/h5-7,9-10,15-16,21,31H,3-4,8,11-14H2,1-2H3,(H,28,29,30)/t21-/m1/s1
InChIKeyOOVYVOVBAFWQCH-OAQYLSRUSA-N
MW509.60 g/mol
LogP4.21
Rot. Bonds13

About 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide

3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide (PubChem CID 12003730) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide
PubChem CID12003730
Molecular FormulaC24H30F3N5O2S
Molecular Weight509.60 g/mol
Exact Mass509.21
IUPAC Name3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2c(F)cc(F)cc2F)n[nH]1
InChIInChI=1S/C24H30F3N5O2S/c1-3-32(4-2)13-8-14-35(33,34)31-21(12-11-17-9-6-5-7-10-17)23-28-24(30-29-23)22-19(26)15-18(25)16-20(22)27/h5-7,9-10,15-16,21,31H,3-4,8,11-14H2,1-2H3,(H,28,29,30)/t21-/m1/s1
InChIKeyOOVYVOVBAFWQCH-OAQYLSRUSA-N
XLogP4.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide (CID 12003730) is 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(-c2c(F)cc(F)cc2F)n[nH]1.
What is the InChIKey of 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide?
The InChIKey is OOVYVOVBAFWQCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-3-32(4-2)13-8-14-35(33,34)31-21(12-11-17-9-6-5-7-10-17)23-28-24(30-29-23)22-19(26)15-18(25)16-20(22)27/h5-7,9-10,15-16,21,31H,3-4,8,11-14H2,1-2H3,(H,28,29,30)/t21-/m1/s1.
What are the key properties of 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide?
3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide has a molecular weight of 509.60 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazol-5-yl]propyl]propane-1-sulfonamide is sourced from PubChem (CID 12003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).