(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione

C24H28Cl2N4O2 — CID 9498639

IUPAC(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
SMILESCCCCN1C(=O)N2[C@@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O2/c1-3-5-15-27-21(17-7-11-19(25)12-8-17)29-24(32)28(16-6-4-2)22(30(29)23(27)31)18-9-13-20(26)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyYLSIKPDHTGYSBR-VXKWHMMOSA-N
MW475.42 g/mol
LogP6.68
Rot. Bonds8

About (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione

(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione (PubChem CID 9498639) has the molecular formula C24H28Cl2N4O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione.

Molecular Properties

Compound Name(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
PubChem CID9498639
Molecular FormulaC24H28Cl2N4O2
Molecular Weight475.42 g/mol
Exact Mass474.16
IUPAC Name(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
SMILESCCCCN1C(=O)N2[C@@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O2/c1-3-5-15-27-21(17-7-11-19(25)12-8-17)29-24(32)28(16-6-4-2)22(30(29)23(27)31)18-9-13-20(26)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyYLSIKPDHTGYSBR-VXKWHMMOSA-N
XLogP6.68
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The IUPAC name of (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione (CID 9498639) is (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione.
What is the SMILES notation for (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The canonical SMILES for (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione is CCCCN1C(=O)N2[C@@H](c3ccc(Cl)cc3)N(CCCC)C(=O)N2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The InChIKey is YLSIKPDHTGYSBR-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2/c1-3-5-15-27-21(17-7-11-19(25)12-8-17)29-24(32)28(16-6-4-2)22(30(29)23(27)31)18-9-13-20(26)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
(1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione has a molecular weight of 475.42 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,6-dibutyl-1,5-bis(4-chlorophenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione is sourced from PubChem (CID 9498639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).