2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

C12H15ClN4O — CID 112614987

IUPAC2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCn1ncnc1COc1c(Cl)cccc1CCN
InChIInChI=1S/C12H15ClN4O/c1-17-11(15-8-16-17)7-18-12-9(5-6-14)3-2-4-10(12)13/h2-4,8H,5-7,14H2,1H3
InChIKeyJUZBZJMNFVEFRJ-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.55
Rot. Bonds5

About 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 112614987) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID112614987
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCn1ncnc1COc1c(Cl)cccc1CCN
InChIInChI=1S/C12H15ClN4O/c1-17-11(15-8-16-17)7-18-12-9(5-6-14)3-2-4-10(12)13/h2-4,8H,5-7,14H2,1H3
InChIKeyJUZBZJMNFVEFRJ-UHFFFAOYSA-N
XLogP1.55
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609400
2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
2-[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 115957801
2-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107700337
2-[3-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 115957754
2-[3-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 112615108
2-[3-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethanamine
CID 112615109
N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
CID 112615068
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614892

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 112614987) is 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is Cn1ncnc1COc1c(Cl)cccc1CCN.
What is the InChIKey of 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is JUZBZJMNFVEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-17-11(15-8-16-17)7-18-12-9(5-6-14)3-2-4-10(12)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 266.73 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 112614987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).