3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

C14H19N3O2 — CID 95120456

IUPAC3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@H](OC)c1n[nH]c(=O)n1Cc1ccccc1C
InChIInChI=1S/C14H19N3O2/c1-4-12(19-3)13-15-16-14(18)17(13)9-11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyVKDOSLSCOJGVQU-LBPRGKRZSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds5

About 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95120456) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID95120456
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@H](OC)c1n[nH]c(=O)n1Cc1ccccc1C
InChIInChI=1S/C14H19N3O2/c1-4-12(19-3)13-15-16-14(18)17(13)9-11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyVKDOSLSCOJGVQU-LBPRGKRZSA-N
XLogP2.03
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 95120456) is 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is CC[C@H](OC)c1n[nH]c(=O)n1Cc1ccccc1C.
What is the InChIKey of 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VKDOSLSCOJGVQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-12(19-3)13-15-16-14(18)17(13)9-11-8-6-5-7-10(11)2/h5-8,12H,4,9H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 261.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-methoxypropyl]-4-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).