[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine

C12H16N4O — CID 62444449

IUPAC[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
SMILESNCc1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C12H16N4O/c13-8-12-9-16(15-14-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,9H,6-8,10,13H2
InChIKeyRRKAIRGZUDSTKF-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.95
Rot. Bonds6

About [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine

[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine (PubChem CID 62444449) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
PubChem CID62444449
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
SMILESNCc1cn(CCOCc2ccccc2)nn1
InChIInChI=1S/C12H16N4O/c13-8-12-9-16(15-14-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,9H,6-8,10,13H2
InChIKeyRRKAIRGZUDSTKF-UHFFFAOYSA-N
XLogP0.95
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
CID 130537479
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971
2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone
CID 164663101
4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
CID 72941234
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
[1-[2-(3-methoxy-3-methylbutoxy)ethyl]triazol-4-yl]methanamine
CID 106667738
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methylaniline
CID 55069972
1-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]phenyl]ethanone
CID 62055303

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine (CID 62444449) is [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine is NCc1cn(CCOCc2ccccc2)nn1.
What is the InChIKey of [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine?
The InChIKey is RRKAIRGZUDSTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-8-12-9-16(15-14-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,9H,6-8,10,13H2.
What are the key properties of [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine?
[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine has a molecular weight of 232.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62444449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).