N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine

C12H16N4 — CID 107451191

IUPACN-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1cccc(C)c1
InChIInChI=1S/C12H16N4/c1-3-13-8-12-9-14-15-16(12)11-6-4-5-10(2)7-11/h4-7,9,13H,3,8H2,1-2H3
InChIKeyVRBOTQPWCVGULS-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.69
Rot. Bonds4

About N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine

N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 107451191) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
PubChem CID107451191
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1cccc(C)c1
InChIInChI=1S/C12H16N4/c1-3-13-8-12-9-14-15-16(12)11-6-4-5-10(2)7-11/h4-7,9,13H,3,8H2,1-2H3
InChIKeyVRBOTQPWCVGULS-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[3-(3-methylphenyl)triazol-4-yl]ethanamine
CID 117167256
N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
CID 107451598
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
6-(ethylaminomethyl)-5-hydroxy-2-(3-methylphenyl)pyridazin-3-one
CID 82421725
N-[[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66440879
N-[[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]methyl]ethanamine
CID 63771201
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
N-methyl-1-[2-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 83881004
3-[5-(2-hydroxypropyl)triazol-1-yl]phenol
CID 117167193
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine (CID 107451191) is N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cnnn1-c1cccc(C)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is VRBOTQPWCVGULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-13-8-12-9-14-15-16(12)11-6-4-5-10(2)7-11/h4-7,9,13H,3,8H2,1-2H3.
What are the key properties of N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine?
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 107451191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).