2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline

C17H14ClF3N4O — CID 82568928

IUPAC2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14ClF3N4O/c1-26-14-8-13(22)12(18)7-11(14)16-23-15(24-25-16)6-9-2-4-10(5-3-9)17(19,20)21/h2-5,7-8H,6,22H2,1H3,(H,23,24,25)
InChIKeyWTJCCWWSLIQYRV-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.33
Rot. Bonds4

About 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568928) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568928
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H14ClF3N4O/c1-26-14-8-13(22)12(18)7-11(14)16-23-15(24-25-16)6-9-2-4-10(5-3-9)17(19,20)21/h2-5,7-8H,6,22H2,1H3,(H,23,24,25)
InChIKeyWTJCCWWSLIQYRV-UHFFFAOYSA-N
XLogP4.33
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline 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 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568928) is 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is WTJCCWWSLIQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-26-14-8-13(22)12(18)7-11(14)16-23-15(24-25-16)6-9-2-4-10(5-3-9)17(19,20)21/h2-5,7-8H,6,22H2,1H3,(H,23,24,25).
What are the key properties of 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 382.77 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).