2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline

C11H15N5 — CID 66417495

IUPAC2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
SMILESNc1ccccc1CNCCc1ncn[nH]1
InChIInChI=1S/C11H15N5/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7,12H2,(H,14,15,16)
InChIKeyNONBDIMJSLKICY-UHFFFAOYSA-N
MW217.28 g/mol
LogP0.72
Rot. Bonds5

About 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline

2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline (PubChem CID 66417495) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
PubChem CID66417495
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
SMILESNc1ccccc1CNCCc1ncn[nH]1
InChIInChI=1S/C11H15N5/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7,12H2,(H,14,15,16)
InChIKeyNONBDIMJSLKICY-UHFFFAOYSA-N
XLogP0.72
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The IUPAC name of 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline (CID 66417495) is 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline.
What is the SMILES notation for 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The canonical SMILES for 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline is Nc1ccccc1CNCCc1ncn[nH]1.
What is the InChIKey of 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The InChIKey is NONBDIMJSLKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c12-10-4-2-1-3-9(10)7-13-6-5-11-14-8-15-16-11/h1-4,8,13H,5-7,12H2,(H,14,15,16).
What are the key properties of 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline has a molecular weight of 217.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 66417495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).