1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one

C14H19N3O2 — CID 99827712

IUPAC1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one
SMILESCOC[C@H](C)n1c(=O)ncn1-c1cc(C)ccc1C
InChIInChI=1S/C14H19N3O2/c1-10-5-6-11(2)13(7-10)16-9-15-14(18)17(16)12(3)8-19-4/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1
InChIKeyGYRFXWUSKWZUGO-LBPRGKRZSA-N
MW261.32 g/mol
LogP1.86
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one

1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one (PubChem CID 99827712) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one
PubChem CID99827712
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one
SMILESCOC[C@H](C)n1c(=O)ncn1-c1cc(C)ccc1C
InChIInChI=1S/C14H19N3O2/c1-10-5-6-11(2)13(7-10)16-9-15-14(18)17(16)12(3)8-19-4/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1
InChIKeyGYRFXWUSKWZUGO-LBPRGKRZSA-N
XLogP1.86
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one (CID 99827712) is 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one is COC[C@H](C)n1c(=O)ncn1-c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is GYRFXWUSKWZUGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-5-6-11(2)13(7-10)16-9-15-14(18)17(16)12(3)8-19-4/h5-7,9,12H,8H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one?
1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 99827712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).