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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Related Compounds

US11352330, Example B92
CID 126650830
US11352330, Example B67
CID 126650164
US11352330, Example B72
CID 126650253
US11352330, Example B74
CID 126650424
US11352330, Example B75
CID 126650720
US11352330, Example B55
CID 126650779
US11352330, Example B57
CID 126650863
US11352330, Example A2
CID 126651079
US11352330, Example B59
CID 126651132
US11352330, Example B90
CID 126651175
US11352330, Example B58
CID 126651179
US11352330, Example B2
CID 126650962

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).