2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

C13H18N4O2 — CID 64548140

IUPAC2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCCOc1cccc(CNCCc2ncn[nH]2)c1O
InChIInChI=1S/C13H18N4O2/c1-2-19-11-5-3-4-10(13(11)18)8-14-7-6-12-15-9-16-17-12/h3-5,9,14,18H,2,6-8H2,1H3,(H,15,16,17)
InChIKeyMGPWOVDBGLOQCK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.24
Rot. Bonds7

About 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (PubChem CID 64548140) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
PubChem CID64548140
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCCOc1cccc(CNCCc2ncn[nH]2)c1O
InChIInChI=1S/C13H18N4O2/c1-2-19-11-5-3-4-10(13(11)18)8-14-7-6-12-15-9-16-17-12/h3-5,9,14,18H,2,6-8H2,1H3,(H,15,16,17)
InChIKeyMGPWOVDBGLOQCK-UHFFFAOYSA-N
XLogP1.24
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
2-ethoxy-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61238543
1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54884867
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
CID 115603081
2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
2-ethoxy-6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 63329108
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495
2-ethoxy-6-[(2-pyrazol-1-ylethylamino)methyl]phenol
CID 61459821
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]ethanesulfonamide
CID 43551896

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (CID 64548140) is 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is CCOc1cccc(CNCCc2ncn[nH]2)c1O.
What is the InChIKey of 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The InChIKey is MGPWOVDBGLOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-19-11-5-3-4-10(13(11)18)8-14-7-6-12-15-9-16-17-12/h3-5,9,14,18H,2,6-8H2,1H3,(H,15,16,17).
What are the key properties of 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol has a molecular weight of 262.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 64548140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).