2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol

C11H13ClN4O — CID 153046913

IUPAC2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)16-8-10(14-15-16)7-13-5-6-17/h1-4,8,13,17H,5-7H2
InChIKeyVGUBFNNDVYLTOI-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.00
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol

2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol (PubChem CID 153046913) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol
PubChem CID153046913
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)16-8-10(14-15-16)7-13-5-6-17/h1-4,8,13,17H,5-7H2
InChIKeyVGUBFNNDVYLTOI-UHFFFAOYSA-N
XLogP1.00
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 2763878
[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 1475797
(1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl)methanol
CID 53474091
[1-(2,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 62401068
1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde O-methyloxime
CID 9633414
1-(4-Chlorophenyl)-4-(ethoxymethyl)triazole
CID 125478479
[1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 56683787
1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde oxime
CID 9559867
2-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]propan-2-ol
CID 24206113
4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole
CID 13776861
[1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride
CID 47002608
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-(diethylamino)acetamide
CID 51050541

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol (CID 153046913) is 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The canonical SMILES for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol is OCCNCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol?
The InChIKey is VGUBFNNDVYLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)16-8-10(14-15-16)7-13-5-6-17/h1-4,8,13,17H,5-7H2.
What are the key properties of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol?
2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol has a molecular weight of 252.71 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]ethanol is sourced from PubChem (CID 153046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).