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

C10H8Cl4N4O — CID 82569696

IUPAC2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H8Cl4N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18)
InChIKeyKTBQOEVZEQNKOX-UHFFFAOYSA-N
MW342.01 g/mol
LogP3.54
Rot. Bonds2

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

2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569696) has the molecular formula C10H8Cl4N4O and a molecular weight of 342.01 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569696
Molecular FormulaC10H8Cl4N4O
Molecular Weight342.01 g/mol
Exact Mass339.95
IUPAC Name2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H8Cl4N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18)
InChIKeyKTBQOEVZEQNKOX-UHFFFAOYSA-N
XLogP3.54
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.01
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568924
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568910
2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568896
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
2-chloro-4-[5-[[4-(dimethylamino)phenyl]methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568920
2-chloro-5-methoxy-4-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
CID 43614498
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline
CID 118162049
2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569500
2-chloro-5-methoxy-4-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)aniline
CID 79795352
6-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpyrimidin-4-amine
CID 82303503

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569696) is 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is KTBQOEVZEQNKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl4N4O/c1-19-7-3-6(15)5(11)2-4(7)8-16-9(18-17-8)10(12,13)14/h2-3H,15H2,1H3,(H,16,17,18).
What are the key properties of 2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 342.01 g/mol, XLogP of 3.54, 2 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-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).