2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine

C12H15ClN4O — CID 96667157

IUPAC2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCn1nc(CCN)nc1COc1ccccc1Cl
InChIInChI=1S/C12H15ClN4O/c1-17-12(15-11(16-17)6-7-14)8-18-10-5-3-2-4-9(10)13/h2-5H,6-8,14H2,1H3
InChIKeyMHIBHZPCWSDMHM-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.55
Rot. Bonds5

About 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine

2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 96667157) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID96667157
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCn1nc(CCN)nc1COc1ccccc1Cl
InChIInChI=1S/C12H15ClN4O/c1-17-12(15-11(16-17)6-7-14)8-18-10-5-3-2-4-9(10)13/h2-5H,6-8,14H2,1H3
InChIKeyMHIBHZPCWSDMHM-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

[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481637
2-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethanamine
CID 96660424
[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 82472130
2-[5-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481043
2-[2-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 98015664
[5-[(2-chlorophenoxy)methyl]-1-methyltriazol-4-yl]methanamine
CID 82207921
2-[5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662808
2-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82467863
2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63746223
2-[1-methyl-5-[2-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 98017069
4-[(2-chlorophenoxy)methyl]-1-methylimidazole
CID 117191456
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine (CID 96667157) is 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine is Cn1nc(CCN)nc1COc1ccccc1Cl.
What is the InChIKey of 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is MHIBHZPCWSDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-17-12(15-11(16-17)6-7-14)8-18-10-5-3-2-4-9(10)13/h2-5H,6-8,14H2,1H3.
What are the key properties of 2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]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-[5-[(2-chlorophenoxy)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 96667157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).