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

C13H18Cl2N4O — CID 154912146

IUPAC(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCCn1nc(COc2cccc(Cl)c2)nc1[C@@H](C)N.Cl
InChIInChI=1S/C13H17ClN4O.ClH/c1-3-18-13(9(2)15)16-12(17-18)8-19-11-6-4-5-10(14)7-11;/h4-7,9H,3,8,15H2,1-2H3;1H/t9-;/m1./s1
InChIKeyRBJPBMAVMSSAKO-SBSPUUFOSA-N
MW317.22 g/mol
LogP2.97
Rot. Bonds5

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

(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (PubChem CID 154912146) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
PubChem CID154912146
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC Name(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
SMILESCCn1nc(COc2cccc(Cl)c2)nc1[C@@H](C)N.Cl
InChIInChI=1S/C13H17ClN4O.ClH/c1-3-18-13(9(2)15)16-12(17-18)8-19-11-6-4-5-10(14)7-11;/h4-7,9H,3,8,15H2,1-2H3;1H/t9-;/m1./s1
InChIKeyRBJPBMAVMSSAKO-SBSPUUFOSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride with MolForge

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Related Compounds

(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
CID 131946279
2-[3-[(3-chlorophenoxy)methyl]-5-(1-methyl-3-propan-2-ylpyrazol-5-yl)-1,2,4-triazol-1-yl]ethanol
CID 131899456
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
2-[(3-chlorophenoxy)methyl]-6-methylpyrimidin-4-amine;hydrochloride
CID 3051323
4-[(3-chlorophenoxy)methyl]-2-methyl-1-propan-2-ylimidazole
CID 117191931
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
[2-(3-chlorophenoxy)-1-(2-ethylpyrazol-3-yl)ethyl]hydrazine
CID 105307108
4-[(3-chlorophenoxy)methyl]-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 83084480
3-[(3-chlorophenoxy)methyl]-1-methylpyrazol-5-amine
CID 82083972
1-(3-chlorophenoxy)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 105109087
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(3-chlorophenoxy)-N-methylethanamine
CID 105182828

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The IUPAC name of (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride (CID 154912146) is (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The canonical SMILES for (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is CCn1nc(COc2cccc(Cl)c2)nc1[C@@H](C)N.Cl.
What is the InChIKey of (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
The InChIKey is RBJPBMAVMSSAKO-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H17ClN4O.ClH/c1-3-18-13(9(2)15)16-12(17-18)8-19-11-6-4-5-10(14)7-11;/h4-7,9H,3,8,15H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride?
(1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride has a molecular weight of 317.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(3-chlorophenoxy)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 154912146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).