2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol

C17H25ClN4O — CID 131944909

IUPAC2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCCN(C)CC(C)c1nc(Cc2cccc(Cl)c2)nn1CCO
InChIInChI=1S/C17H25ClN4O/c1-4-21(3)12-13(2)17-19-16(20-22(17)8-9-23)11-14-6-5-7-15(18)10-14/h5-7,10,13,23H,4,8-9,11-12H2,1-3H3
InChIKeyDJLRSPDBNVABLQ-UHFFFAOYSA-N
MW336.87 g/mol
LogP2.57
Rot. Bonds8

About 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol

2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 131944909) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol
PubChem CID131944909
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCCN(C)CC(C)c1nc(Cc2cccc(Cl)c2)nn1CCO
InChIInChI=1S/C17H25ClN4O/c1-4-21(3)12-13(2)17-19-16(20-22(17)8-9-23)11-14-6-5-7-15(18)10-14/h5-7,10,13,23H,4,8-9,11-12H2,1-3H3
InChIKeyDJLRSPDBNVABLQ-UHFFFAOYSA-N
XLogP2.57
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol (CID 131944909) is 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol is CCN(C)CC(C)c1nc(Cc2cccc(Cl)c2)nn1CCO.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is DJLRSPDBNVABLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-4-21(3)12-13(2)17-19-16(20-22(17)8-9-23)11-14-6-5-7-15(18)10-14/h5-7,10,13,23H,4,8-9,11-12H2,1-3H3.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 336.87 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 131944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).