1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C23H23F3N10O3 — CID 118640305

IUPAC1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccnnc1)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H23F3N10O3/c24-23(25,26)39-18-5-3-4-16(10-18)11-27-21(37)19-14-35(33-31-19)8-1-2-9-36-15-20(32-34-36)22(38)28-12-17-6-7-29-30-13-17/h3-7,10,13-15H,1-2,8-9,11-12H2,(H,27,37)(H,28,38)
InChIKeyIQWUMWUZMWCLJS-UHFFFAOYSA-N
MW544.50 g/mol
LogP1.90
Rot. Bonds12

About 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640305) has the molecular formula C23H23F3N10O3 and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640305
Molecular FormulaC23H23F3N10O3
Molecular Weight544.50 g/mol
Exact Mass544.19
IUPAC Name1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccnnc1)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H23F3N10O3/c24-23(25,26)39-18-5-3-4-16(10-18)11-27-21(37)19-14-35(33-31-19)8-1-2-9-36-15-20(32-34-36)22(38)28-12-17-6-7-29-30-13-17/h3-7,10,13-15H,1-2,8-9,11-12H2,(H,27,37)(H,28,38)
InChIKeyIQWUMWUZMWCLJS-UHFFFAOYSA-N
XLogP1.90
TPSA154.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640305) is 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1ccnnc1)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is IQWUMWUZMWCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N10O3/c24-23(25,26)39-18-5-3-4-16(10-18)11-27-21(37)19-14-35(33-31-19)8-1-2-9-36-15-20(32-34-36)22(38)28-12-17-6-7-29-30-13-17/h3-7,10,13-15H,1-2,8-9,11-12H2,(H,27,37)(H,28,38).
What are the key properties of 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(pyridazin-4-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).