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

C14H17N3O — CID 50975555

IUPAC3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](c1ccccc1)n1c(C2CC2)n[nH]c1=O
InChIInChI=1S/C14H17N3O/c1-2-12(10-6-4-3-5-7-10)17-13(11-8-9-11)15-16-14(17)18/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyFSMBTBWIQOWKPV-LBPRGKRZSA-N
MW243.31 g/mol
LogP2.45
Rot. Bonds4

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

3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one (PubChem CID 50975555) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
PubChem CID50975555
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](c1ccccc1)n1c(C2CC2)n[nH]c1=O
InChIInChI=1S/C14H17N3O/c1-2-12(10-6-4-3-5-7-10)17-13(11-8-9-11)15-16-14(17)18/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyFSMBTBWIQOWKPV-LBPRGKRZSA-N
XLogP2.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one (CID 50975555) is 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one is CC[C@@H](c1ccccc1)n1c(C2CC2)n[nH]c1=O.
What is the InChIKey of 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FSMBTBWIQOWKPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-12(10-6-4-3-5-7-10)17-13(11-8-9-11)15-16-14(17)18/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one?
3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one has a molecular weight of 243.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(1S)-1-phenylpropyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50975555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).