4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C22H28N4O3 — CID 137256241

IUPAC4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCCN(C)c1cc(-n2cnnc2-c2cc(C(C)C)c(O)cc2O)ccc1OC
InChIInChI=1S/C22H28N4O3/c1-6-9-25(4)18-10-15(7-8-21(18)29-5)26-13-23-24-22(26)17-11-16(14(2)3)19(27)12-20(17)28/h7-8,10-14,27-28H,6,9H2,1-5H3
InChIKeyQUEXAHHTXWGWRZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.32
Rot. Bonds7

About 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 137256241) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID137256241
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCCCN(C)c1cc(-n2cnnc2-c2cc(C(C)C)c(O)cc2O)ccc1OC
InChIInChI=1S/C22H28N4O3/c1-6-9-25(4)18-10-15(7-8-21(18)29-5)26-13-23-24-22(26)17-11-16(14(2)3)19(27)12-20(17)28/h7-8,10-14,27-28H,6,9H2,1-5H3
InChIKeyQUEXAHHTXWGWRZ-UHFFFAOYSA-N
XLogP4.32
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 137256241) is 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CCCN(C)c1cc(-n2cnnc2-c2cc(C(C)C)c(O)cc2O)ccc1OC.
What is the InChIKey of 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is QUEXAHHTXWGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-6-9-25(4)18-10-15(7-8-21(18)29-5)26-13-23-24-22(26)17-11-16(14(2)3)19(27)12-20(17)28/h7-8,10-14,27-28H,6,9H2,1-5H3.
What are the key properties of 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 396.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 137256241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).