4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol

C18H20N4O — CID 75494882

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol
SMILESCn1ncnc1CN(CCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H20N4O/c1-21-18(19-14-20-21)13-22(16-7-9-17(23)10-8-16)12-11-15-5-3-2-4-6-15/h2-10,14,23H,11-13H2,1H3
InChIKeySQJWLROPUOAPEA-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.77
Rot. Bonds6

About 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol

4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol (PubChem CID 75494882) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol
PubChem CID75494882
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol
SMILESCn1ncnc1CN(CCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H20N4O/c1-21-18(19-14-20-21)13-22(16-7-9-17(23)10-8-16)12-11-15-5-3-2-4-6-15/h2-10,14,23H,11-13H2,1H3
InChIKeySQJWLROPUOAPEA-UHFFFAOYSA-N
XLogP2.77
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol (CID 75494882) is 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol is Cn1ncnc1CN(CCc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol?
The InChIKey is SQJWLROPUOAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-21-18(19-14-20-21)13-22(16-7-9-17(23)10-8-16)12-11-15-5-3-2-4-6-15/h2-10,14,23H,11-13H2,1H3.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol?
4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol has a molecular weight of 308.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)methyl-(2-phenylethyl)amino]phenol is sourced from PubChem (CID 75494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).