[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine

C14H17ClN4O — CID 82210887

IUPAC[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
SMILESC=C(C)Cn1nnc(CN)c1COc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O/c1-10(2)8-19-14(13(7-16)17-18-19)9-20-12-5-3-11(15)4-6-12/h3-6H,1,7-9,16H2,2H3
InChIKeyFXBAUBAGTAPSLA-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.55
Rot. Bonds6

About [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine

[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine (PubChem CID 82210887) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
PubChem CID82210887
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine
SMILESC=C(C)Cn1nnc(CN)c1COc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O/c1-10(2)8-19-14(13(7-16)17-18-19)9-20-12-5-3-11(15)4-6-12/h3-6H,1,7-9,16H2,2H3
InChIKeyFXBAUBAGTAPSLA-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine
CID 82207067
2-[5-[(4-chlorophenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 94946248
[5-[(3-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210785
[5-[(2-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210779
[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 82210912
5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210590
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(phenoxymethyl)triazol-4-yl]methanamine
CID 94946059
[1-[2-(4-chlorophenoxy)ethyl]-5-propyltriazol-4-yl]methanol
CID 82209233
[5-(phenoxymethyl)-1-propan-2-yltriazol-4-yl]methanamine
CID 82207066
1-[2-(4-chlorophenoxy)ethyl]-5-cyclopropyltriazol-4-amine
CID 79548359
[5-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanol
CID 94944971

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine?
The IUPAC name of [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine (CID 82210887) is [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine is C=C(C)Cn1nnc(CN)c1COc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine?
The InChIKey is FXBAUBAGTAPSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-10(2)8-19-14(13(7-16)17-18-19)9-20-12-5-3-11(15)4-6-12/h3-6H,1,7-9,16H2,2H3.
What are the key properties of [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine?
[5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine has a molecular weight of 292.77 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82210887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).