2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C11H13ClN4O — CID 82481625

IUPAC2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(-c2n[nH]c(CCN)n2)cc1Cl
InChIInChI=1S/C11H13ClN4O/c1-17-9-3-2-7(6-8(9)12)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16)
InChIKeyYOFBOFBRFKGCTL-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.63
Rot. Bonds4

About 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 82481625) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID82481625
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(-c2n[nH]c(CCN)n2)cc1Cl
InChIInChI=1S/C11H13ClN4O/c1-17-9-3-2-7(6-8(9)12)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16)
InChIKeyYOFBOFBRFKGCTL-UHFFFAOYSA-N
XLogP1.63
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115568502
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96663706
2-[4-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 82298298
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
2-[2-bromo-4-(3-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]ethanamine
CID 84608942
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762
5-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
CID 62920233
2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82479526
3-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
CID 119070580
2-[6-(3-chloro-4-methoxyphenyl)pyridazin-3-yl]ethanamine
CID 82303495

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 82481625) is 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1ccc(-c2n[nH]c(CCN)n2)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is YOFBOFBRFKGCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-17-9-3-2-7(6-8(9)12)11-14-10(4-5-13)15-16-11/h2-3,6H,4-5,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 252.71 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 82481625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).