3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

C13H16ClN3O2 — CID 126650331

IUPAC3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(Cl)ccc1OCc1n[nH]c(=O)n1C
InChIInChI=1S/C13H16ClN3O2/c1-8(2)10-6-9(14)4-5-11(10)19-7-12-15-16-13(18)17(12)3/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyOILOAKPRCJMLQA-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.46
Rot. Bonds4

About 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650331) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650331
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(Cl)ccc1OCc1n[nH]c(=O)n1C
InChIInChI=1S/C13H16ClN3O2/c1-8(2)10-6-9(14)4-5-11(10)19-7-12-15-16-13(18)17(12)3/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyOILOAKPRCJMLQA-UHFFFAOYSA-N
XLogP2.46
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650331) is 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(C)c1cc(Cl)ccc1OCc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OILOAKPRCJMLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8(2)10-6-9(14)4-5-11(10)19-7-12-15-16-13(18)17(12)3/h4-6,8H,7H2,1-3H3,(H,16,18).
What are the key properties of 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 281.74 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-propan-2-ylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).