N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine

C12H16N4 — CID 114689787

IUPACN-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cnnn2C)c1
InChIInChI=1S/C12H16N4/c1-3-13-8-10-5-4-6-11(7-10)12-9-14-15-16(12)2/h4-7,9,13H,3,8H2,1-2H3
InChIKeyLTOYWMYEMGYHHM-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.59
Rot. Bonds4

About N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine

N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine (PubChem CID 114689787) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine
PubChem CID114689787
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cnnn2C)c1
InChIInChI=1S/C12H16N4/c1-3-13-8-10-5-4-6-11(7-10)12-9-14-15-16(12)2/h4-7,9,13H,3,8H2,1-2H3
InChIKeyLTOYWMYEMGYHHM-UHFFFAOYSA-N
XLogP1.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine (CID 114689787) is N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine is CCNCc1cccc(-c2cnnn2C)c1.
What is the InChIKey of N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine?
The InChIKey is LTOYWMYEMGYHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-13-8-10-5-4-6-11(7-10)12-9-14-15-16(12)2/h4-7,9,13H,3,8H2,1-2H3.
What are the key properties of N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine?
N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methyltriazol-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114689787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).