3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

C11H14N4O — CID 64545789

IUPAC3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESOc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H14N4O/c16-10-3-1-2-9(6-10)7-12-5-4-11-13-8-14-15-11/h1-3,6,8,12,16H,4-5,7H2,(H,13,14,15)
InChIKeyUZCYRQQKVHDYOK-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.84
Rot. Bonds5

About 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (PubChem CID 64545789) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
PubChem CID64545789
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESOc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H14N4O/c16-10-3-1-2-9(6-10)7-12-5-4-11-13-8-14-15-11/h1-3,6,8,12,16H,4-5,7H2,(H,13,14,15)
InChIKeyUZCYRQQKVHDYOK-UHFFFAOYSA-N
XLogP0.84
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N-(1H-indol-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102911084
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The IUPAC name of 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (CID 64545789) is 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The canonical SMILES for 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is Oc1cccc(CNCCc2ncn[nH]2)c1.
What is the InChIKey of 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The InChIKey is UZCYRQQKVHDYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c16-10-3-1-2-9(6-10)7-12-5-4-11-13-8-14-15-11/h1-3,6,8,12,16H,4-5,7H2,(H,13,14,15).
What are the key properties of 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol has a molecular weight of 218.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 64545789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).