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

C12H14FN3O — CID 50949903

IUPAC4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C12H14FN3O/c1-2-5-11-14-15-12(17)16(11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8H2,1H3,(H,15,17)
InChIKeyYZQCKQDCFWIUBK-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.71
Rot. Bonds4

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

4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one (PubChem CID 50949903) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one
PubChem CID50949903
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C12H14FN3O/c1-2-5-11-14-15-12(17)16(11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8H2,1H3,(H,15,17)
InChIKeyYZQCKQDCFWIUBK-UHFFFAOYSA-N
XLogP1.71
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one (CID 50949903) is 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one is CCCc1n[nH]c(=O)n1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is YZQCKQDCFWIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-5-11-14-15-12(17)16(11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8H2,1H3,(H,15,17).
What are the key properties of 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one?
4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 235.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50949903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).