3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol

C14H18Cl2N4O — CID 66269290

IUPAC3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c15-12-3-2-11(14(16)8-12)4-5-17-9-13-10-20(19-18-13)6-1-7-21/h2-3,8,10,17,21H,1,4-7,9H2
InChIKeyAZNUQBHTWPTONT-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.30
Rot. Bonds8

About 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 66269290) has the molecular formula C14H18Cl2N4O and a molecular weight of 329.23 g/mol. Its IUPAC name is 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol
PubChem CID66269290
Molecular FormulaC14H18Cl2N4O
Molecular Weight329.23 g/mol
Exact Mass328.09
IUPAC Name3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c15-12-3-2-11(14(16)8-12)4-5-17-9-13-10-20(19-18-13)6-1-7-21/h2-3,8,10,17,21H,1,4-7,9H2
InChIKeyAZNUQBHTWPTONT-UHFFFAOYSA-N
XLogP2.30
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.30
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

3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
3-[2-(2,4-dichlorophenyl)ethylamino]propan-1-ol
CID 60672346
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435
[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 62402021
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
6-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]hexan-1-ol
CID 114008894
3-[4-[(2-propan-2-yloxyethylamino)methyl]triazol-1-yl]propan-1-ol
CID 104759251
2-[4-[(4-aminobutylamino)methyl]triazol-1-yl]ethanol
CID 66269810
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193808
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270447
3-[4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269517

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol (CID 66269290) is 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNCCc2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is AZNUQBHTWPTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O/c15-12-3-2-11(14(16)8-12)4-5-17-9-13-10-20(19-18-13)6-1-7-21/h2-3,8,10,17,21H,1,4-7,9H2.
What are the key properties of 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 329.23 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66269290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).