2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol

C6H9Cl3N4O — CID 82210147

IUPAC2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
SMILESNCc1nnn(CCO)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4O/c7-6(8,9)5-4(3-10)11-12-13(5)1-2-14/h14H,1-3,10H2
InChIKeyGUNXYBRWYRSXRO-UHFFFAOYSA-N
MW259.52 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol

2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol (PubChem CID 82210147) has the molecular formula C6H9Cl3N4O and a molecular weight of 259.52 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
PubChem CID82210147
Molecular FormulaC6H9Cl3N4O
Molecular Weight259.52 g/mol
Exact Mass257.98
IUPAC Name2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
SMILESNCc1nnn(CCO)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4O/c7-6(8,9)5-4(3-10)11-12-13(5)1-2-14/h14H,1-3,10H2
InChIKeyGUNXYBRWYRSXRO-UHFFFAOYSA-N
XLogP0.56
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.52
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-5-(trifluoromethyl)triazol-1-yl]ethanol
CID 82210146
[1-(2-methylprop-2-enyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 82210912
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
CID 82205459
4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94962754
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol?
The IUPAC name of 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol (CID 82210147) is 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol is NCc1nnn(CCO)c1C(Cl)(Cl)Cl.
What is the InChIKey of 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol?
The InChIKey is GUNXYBRWYRSXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N4O/c7-6(8,9)5-4(3-10)11-12-13(5)1-2-14/h14H,1-3,10H2.
What are the key properties of 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol?
2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol has a molecular weight of 259.52 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol is sourced from PubChem (CID 82210147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).