2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine

C12H15ClN4O2 — CID 82197289

IUPAC2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine
SMILESCOc1cc(-n2nncc2CCN)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN4O2/c1-18-11-6-10(12(19-2)5-9(11)13)17-8(3-4-14)7-15-16-17/h5-7H,3-4,14H2,1-2H3
InChIKeyBWDILJACVIJOFE-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.44
Rot. Bonds5

About 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine

2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine (PubChem CID 82197289) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine
PubChem CID82197289
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine
SMILESCOc1cc(-n2nncc2CCN)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN4O2/c1-18-11-6-10(12(19-2)5-9(11)13)17-8(3-4-14)7-15-16-17/h5-7H,3-4,14H2,1-2H3
InChIKeyBWDILJACVIJOFE-UHFFFAOYSA-N
XLogP1.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]ethanamine
CID 82227998
[3-(2-methoxy-5-methylphenyl)triazol-4-yl]methanamine
CID 82200722
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
CID 82197279
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62737936
[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
CID 56772111
2-(4-chloro-5-methoxy-2-methylphenyl)ethanamine
CID 59994499
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)-1,2,4-triazole
CID 63384718
2-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39107200
4-(4-chloro-2-methoxy-5-methylphenyl)-1,2,4-triazole
CID 50983973
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103084830

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine (CID 82197289) is 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine is COc1cc(-n2nncc2CCN)c(OC)cc1Cl.
What is the InChIKey of 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine?
The InChIKey is BWDILJACVIJOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-18-11-6-10(12(19-2)5-9(11)13)17-8(3-4-14)7-15-16-17/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine?
2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine has a molecular weight of 282.73 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2,5-dimethoxyphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 82197289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).