4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol

C18H20N4O — CID 75377685

IUPAC4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol
SMILESOc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1
InChIInChI=1S/C18H20N4O/c23-18-8-6-17(7-9-18)21(12-13-22-15-19-14-20-22)11-10-16-4-2-1-3-5-16/h1-9,14-15,23H,10-13H2
InChIKeyDPBLKRRBWZOYBS-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.73
Rot. Bonds7

About 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol

4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol (PubChem CID 75377685) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol.

Molecular Properties

Compound Name4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol
PubChem CID75377685
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol
SMILESOc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1
InChIInChI=1S/C18H20N4O/c23-18-8-6-17(7-9-18)21(12-13-22-15-19-14-20-22)11-10-16-4-2-1-3-5-16/h1-9,14-15,23H,10-13H2
InChIKeyDPBLKRRBWZOYBS-UHFFFAOYSA-N
XLogP2.73
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol?
The IUPAC name of 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol (CID 75377685) is 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol.
What is the SMILES notation for 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol?
The canonical SMILES for 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol is Oc1ccc(N(CCc2ccccc2)CCn2cncn2)cc1.
What is the InChIKey of 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol?
The InChIKey is DPBLKRRBWZOYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c23-18-8-6-17(7-9-18)21(12-13-22-15-19-14-20-22)11-10-16-4-2-1-3-5-16/h1-9,14-15,23H,10-13H2.
What are the key properties of 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol?
4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol has a molecular weight of 308.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenylethyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]phenol is sourced from PubChem (CID 75377685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).