4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one

C16H21FN4O2 — CID 50965656

IUPAC4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCCN2CCOCC2)n1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN4O2/c17-14-4-1-3-13(11-14)12-21-15(18-19-16(21)22)5-2-6-20-7-9-23-10-8-20/h1,3-4,11H,2,5-10,12H2,(H,19,22)
InChIKeyMDCZFBGFHVQDQN-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.02
Rot. Bonds6

About 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one

4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one (PubChem CID 50965656) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one
PubChem CID50965656
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCCN2CCOCC2)n1Cc1cccc(F)c1
InChIInChI=1S/C16H21FN4O2/c17-14-4-1-3-13(11-14)12-21-15(18-19-16(21)22)5-2-6-20-7-9-23-10-8-20/h1,3-4,11H,2,5-10,12H2,(H,19,22)
InChIKeyMDCZFBGFHVQDQN-UHFFFAOYSA-N
XLogP1.02
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one (CID 50965656) is 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCCN2CCOCC2)n1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MDCZFBGFHVQDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-14-4-1-3-13(11-14)12-21-15(18-19-16(21)22)5-2-6-20-7-9-23-10-8-20/h1,3-4,11H,2,5-10,12H2,(H,19,22).
What are the key properties of 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one?
4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 320.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50965656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).