3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one

C13H16ClN3O2 — CID 58012285

IUPAC3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCOC(C)(C)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O2/c1-13(2,19-3)8-17-11(15-16-12(17)18)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,16,18)
InChIKeyRARIXHCLHFGACC-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.32
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one

3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 58012285) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID58012285
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
SMILESCOC(C)(C)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O2/c1-13(2,19-3)8-17-11(15-16-12(17)18)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,16,18)
InChIKeyRARIXHCLHFGACC-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one (CID 58012285) is 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one is COC(C)(C)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RARIXHCLHFGACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-13(2,19-3)8-17-11(15-16-12(17)18)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,16,18).
What are the key properties of 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one?
3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 281.74 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).