3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one

C11H13FN4O — CID 102655035

IUPAC3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](N)c1n[nH]c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H13FN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-7(12)4-6-8/h3-6,9H,2,13H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXGEQFKLINCFSRB-VIFPVBQESA-N
MW236.25 g/mol
LogP1.11
Rot. Bonds3

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

3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655035) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID102655035
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC[C@H](N)c1n[nH]c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H13FN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-7(12)4-6-8/h3-6,9H,2,13H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXGEQFKLINCFSRB-VIFPVBQESA-N
XLogP1.11
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 102655035) is 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one is CC[C@H](N)c1n[nH]c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XGEQFKLINCFSRB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13FN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-7(12)4-6-8/h3-6,9H,2,13H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 236.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).