4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one

C14H19N3O — CID 50967130

IUPAC4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1[C@@H](CC)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-3-8-13-15-16-14(18)17(13)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyZLNXUGFZDVSLEK-LBPRGKRZSA-N
MW245.33 g/mol
LogP2.52
Rot. Bonds5

About 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one

4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one (PubChem CID 50967130) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one
PubChem CID50967130
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1[C@@H](CC)c1ccccc1
InChIInChI=1S/C14H19N3O/c1-3-8-13-15-16-14(18)17(13)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyZLNXUGFZDVSLEK-LBPRGKRZSA-N
XLogP2.52
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-phenyl-
CID 3039311
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-
CID 135418901
4-benzyl-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3833140
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-
CID 120469
4-Ethyl-2,4-dihydro-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one
CID 120470
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
4-Ethyl-2,4-dihydro-5-phenyl-3H-1,2,4-triazol-3-one
CID 11971119
4-benzyl-5-butyl-4H-1,2,4-triazole-3-thiol
CID 2215824
8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17856673
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-ethyl-5-(3-(trifluoromethyl)phenyl)-
CID 3075980

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one (CID 50967130) is 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one is CCCc1n[nH]c(=O)n1[C@@H](CC)c1ccccc1.
What is the InChIKey of 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZLNXUGFZDVSLEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-8-13-15-16-14(18)17(13)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one?
4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 245.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylpropyl]-3-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50967130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).