1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

C50H48F6N12O4S2 — CID 87577819

IUPAC1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESCN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cc2)CC1
InChIInChI=1S/C50H48F6N12O4S2/c1-61-21-25-63(26-22-61)37-9-13-39(14-10-37)67(47-57-45-43(29-35(49(51,52)53)31-65(45)59-47)33-5-17-41(18-6-33)73(3,69)70)68(40-15-11-38(12-16-40)64-27-23-62(2)24-28-64)48-58-46-44(30-36(50(54,55)56)32-66(46)60-48)34-7-19-42(20-8-34)74(4,71)72/h5-20,29-32H,21-28H2,1-4H3
InChIKeyVHUIDPTZENMAPP-UHFFFAOYSA-N
MW1059.14 g/mol
LogP8.35
Rot. Bonds11

About 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (PubChem CID 87577819) has the molecular formula C50H48F6N12O4S2 and a molecular weight of 1059.14 g/mol. Its IUPAC name is 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.

Molecular Properties

Compound Name1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
PubChem CID87577819
Molecular FormulaC50H48F6N12O4S2
Molecular Weight1059.14 g/mol
Exact Mass1058.33
IUPAC Name1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESCN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cc2)CC1
InChIInChI=1S/C50H48F6N12O4S2/c1-61-21-25-63(26-22-61)37-9-13-39(14-10-37)67(47-57-45-43(29-35(49(51,52)53)31-65(45)59-47)33-5-17-41(18-6-33)73(3,69)70)68(40-15-11-38(12-16-40)64-27-23-62(2)24-28-64)48-58-46-44(30-36(50(54,55)56)32-66(46)60-48)34-7-19-42(20-8-34)74(4,71)72/h5-20,29-32H,21-28H2,1-4H3
InChIKeyVHUIDPTZENMAPP-UHFFFAOYSA-N
XLogP8.35
TPSA148.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.14
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The IUPAC name of 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (CID 87577819) is 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.
What is the SMILES notation for 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The canonical SMILES for 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is CN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cc2)CC1.
What is the InChIKey of 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The InChIKey is VHUIDPTZENMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F6N12O4S2/c1-61-21-25-63(26-22-61)37-9-13-39(14-10-37)67(47-57-45-43(29-35(49(51,52)53)31-65(45)59-47)33-5-17-41(18-6-33)73(3,69)70)68(40-15-11-38(12-16-40)64-27-23-62(2)24-28-64)48-58-46-44(30-36(50(54,55)56)32-66(46)60-48)34-7-19-42(20-8-34)74(4,71)72/h5-20,29-32H,21-28H2,1-4H3.
What are the key properties of 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine has a molecular weight of 1059.14 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is sourced from PubChem (CID 87577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).