3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one

C19H21N3O3 — CID 135486150

IUPAC3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)[nH]2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H21N3O3/c1-10(2)15-9-14(5-6-16(15)23)25-17-11(3)7-13(8-12(17)4)18-20-19(24)22-21-18/h5-10,23H,1-4H3,(H2,20,21,22,24)
InChIKeyFGIOMMFARQSHGF-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.00
Rot. Bonds4

About 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135486150) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135486150
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)[nH]2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H21N3O3/c1-10(2)15-9-14(5-6-16(15)23)25-17-11(3)7-13(8-12(17)4)18-20-19(24)22-21-18/h5-10,23H,1-4H3,(H2,20,21,22,24)
InChIKeyFGIOMMFARQSHGF-UHFFFAOYSA-N
XLogP4.00
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135486150) is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1cc(-c2n[nH]c(=O)[nH]2)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FGIOMMFARQSHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-10(2)15-9-14(5-6-16(15)23)25-17-11(3)7-13(8-12(17)4)18-20-19(24)22-21-18/h5-10,23H,1-4H3,(H2,20,21,22,24).
What are the key properties of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 339.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135486150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).