4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide

C17H12F3N7O2 — CID 126645662

IUPAC4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H,22,25)
InChIKeyRMEIMNHHBNZTAJ-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.23
Rot. Bonds6

About 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide

4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide (PubChem CID 126645662) has the molecular formula C17H12F3N7O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide.

Molecular Properties

Compound Name4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide
PubChem CID126645662
Molecular FormulaC17H12F3N7O2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H,22,25)
InChIKeyRMEIMNHHBNZTAJ-UHFFFAOYSA-N
XLogP4.23
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide 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 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide?
The IUPAC name of 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide (CID 126645662) is 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide.
What is the SMILES notation for 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide?
The canonical SMILES for 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide is [N-]=[N+]=NC(=O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide?
The InChIKey is RMEIMNHHBNZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O2/c18-17(19,20)29-14-7-5-13(6-8-14)27-10-23-16(25-27)22-9-11-1-3-12(4-2-11)15(28)24-26-21/h1-8,10H,9H2,(H,22,25).
What are the key properties of 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide?
4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide has a molecular weight of 403.32 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoyl azide is sourced from PubChem (CID 126645662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).