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

C12H15ClN4O2 — CID 82568910

IUPAC2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOCCc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1
InChIInChI=1S/C12H15ClN4O2/c1-18-4-3-11-15-12(17-16-11)7-5-8(13)9(14)6-10(7)19-2/h5-6H,3-4,14H2,1-2H3,(H,15,16,17)
InChIKeyWMOZZRRCLLKHDA-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.90
Rot. Bonds5

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

2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568910) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568910
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOCCc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1
InChIInChI=1S/C12H15ClN4O2/c1-18-4-3-11-15-12(17-16-11)7-5-8(13)9(14)6-10(7)19-2/h5-6H,3-4,14H2,1-2H3,(H,15,16,17)
InChIKeyWMOZZRRCLLKHDA-UHFFFAOYSA-N
XLogP1.90
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methoxy-4-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568896
2-chloro-4-[5-[(2,3-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568924
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-(trichloromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569696
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-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
2-chloro-5-methoxy-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61412241
5-propyl-3-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
CID 61336925
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568910) is 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline is COCCc1nc(-c2cc(Cl)c(N)cc2OC)n[nH]1.
What is the InChIKey of 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is WMOZZRRCLLKHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-18-4-3-11-15-12(17-16-11)7-5-8(13)9(14)6-10(7)19-2/h5-6H,3-4,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 282.73 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).