2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

C13H14FN3O — CID 3254621

IUPAC2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3
InChIKeyCUTUPCDQCNDDKT-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.89
Rot. Bonds3

About 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3254621) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3254621
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3
InChIKeyCUTUPCDQCNDDKT-UHFFFAOYSA-N
XLogP1.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-(Cyclopropylmethyl)-4-(2-fluorophenyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3433313
4-(3-Chlorophenyl)-2-(cyclopropylmethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3581960
2-(cyclopropylmethyl)-5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682669
2,5-dimethyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682673
2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3827934
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
3-chloro-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 14292613
2-(cyclopropylmethyl)-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473425
4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CID 3671700
2-[4-(4-fluorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 1482011
2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetonitrile
CID 1473443

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 3254621) is 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is CUTUPCDQCNDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 247.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3254621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).