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

C11H13ClN4O — CID 112568744

IUPAC2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESOc1c(Cl)cccc1CNCCc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O/c12-9-3-1-2-8(11(9)17)6-13-5-4-10-14-7-15-16-10/h1-3,7,13,17H,4-6H2,(H,14,15,16)
InChIKeyKUIVTNQAZIVCRZ-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.50
Rot. Bonds5

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

2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (PubChem CID 112568744) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
PubChem CID112568744
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESOc1c(Cl)cccc1CNCCc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O/c12-9-3-1-2-8(11(9)17)6-13-5-4-10-14-7-15-16-10/h1-3,7,13,17H,4-6H2,(H,14,15,16)
InChIKeyKUIVTNQAZIVCRZ-UHFFFAOYSA-N
XLogP1.50
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64548140
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-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293
2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112554405
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
2-chloro-6-[[2-(3,5-difluorophenyl)ethylamino]methyl]phenol
CID 115905940
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
2-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64548180
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (CID 112568744) is 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is Oc1c(Cl)cccc1CNCCc1ncn[nH]1.
What is the InChIKey of 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The InChIKey is KUIVTNQAZIVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c12-9-3-1-2-8(11(9)17)6-13-5-4-10-14-7-15-16-10/h1-3,7,13,17H,4-6H2,(H,14,15,16).
What are the key properties of 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol has a molecular weight of 252.71 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 112568744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).