5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

C24H24ClF4N7O2 — CID 66858723

IUPAC5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)n2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H24ClF4N7O2/c1-14-30-13-36(35-14)19-8-7-16(12-21(19)37-2)31-23-32-22(33-34-23)17(5-3-4-10-25)15-6-9-20(18(26)11-15)38-24(27,28)29/h6-9,11-13,17H,3-5,10H2,1-2H3,(H2,31,32,33,34)
InChIKeyUXUMPEKEFQMFFW-UHFFFAOYSA-N
MW553.95 g/mol
LogP6.02
Rot. Bonds11

About 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66858723) has the molecular formula C24H24ClF4N7O2 and a molecular weight of 553.95 g/mol. Its IUPAC name is 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66858723
Molecular FormulaC24H24ClF4N7O2
Molecular Weight553.95 g/mol
Exact Mass553.16
IUPAC Name5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)n2)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H24ClF4N7O2/c1-14-30-13-36(35-14)19-8-7-16(12-21(19)37-2)31-23-32-22(33-34-23)17(5-3-4-10-25)15-6-9-20(18(26)11-15)38-24(27,28)29/h6-9,11-13,17H,3-5,10H2,1-2H3,(H2,31,32,33,34)
InChIKeyUXUMPEKEFQMFFW-UHFFFAOYSA-N
XLogP6.02
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.95
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine 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 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66858723) is 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is COc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)c(F)c3)n2)ccc1-n1cnc(C)n1.
What is the InChIKey of 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is UXUMPEKEFQMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N7O2/c1-14-30-13-36(35-14)19-8-7-16(12-21(19)37-2)31-23-32-22(33-34-23)17(5-3-4-10-25)15-6-9-20(18(26)11-15)38-24(27,28)29/h6-9,11-13,17H,3-5,10H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 553.95 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).