4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol

C20H22N4O2 — CID 167212073

IUPAC4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol
SMILESCc1ccc(-c2nc(NC3CCOCC3)n(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-14-2-4-15(5-3-14)19-22-20(21-16-10-12-26-13-11-16)24(23-19)17-6-8-18(25)9-7-17/h2-9,16,25H,10-13H2,1H3,(H,21,22,23)
InChIKeyCHUQBFZPIZASQN-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.54
Rot. Bonds4

About 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol

4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol (PubChem CID 167212073) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol
PubChem CID167212073
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol
SMILESCc1ccc(-c2nc(NC3CCOCC3)n(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-14-2-4-15(5-3-14)19-22-20(21-16-10-12-26-13-11-16)24(23-19)17-6-8-18(25)9-7-17/h2-9,16,25H,10-13H2,1H3,(H,21,22,23)
InChIKeyCHUQBFZPIZASQN-UHFFFAOYSA-N
XLogP3.54
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol?
The IUPAC name of 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol (CID 167212073) is 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol.
What is the SMILES notation for 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol?
The canonical SMILES for 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol is Cc1ccc(-c2nc(NC3CCOCC3)n(-c3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol?
The InChIKey is CHUQBFZPIZASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-2-4-15(5-3-14)19-22-20(21-16-10-12-26-13-11-16)24(23-19)17-6-8-18(25)9-7-17/h2-9,16,25H,10-13H2,1H3,(H,21,22,23).
What are the key properties of 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol?
4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol has a molecular weight of 350.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-5-(oxan-4-ylamino)-1,2,4-triazol-1-yl]phenol is sourced from PubChem (CID 167212073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).