4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one

C17H20FN5O — CID 50953265

IUPAC4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2[C@H](C)c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C17H20FN5O/c1-10-11(2)21-22(12(10)3)9-16-19-20-17(24)23(16)13(4)14-5-7-15(18)8-6-14/h5-8,13H,9H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyYZMQSZHNOHWZLZ-CYBMUJFWSA-N
MW329.38 g/mol
LogP2.49
Rot. Bonds4

About 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one

4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50953265) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50953265
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2[C@H](C)c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C17H20FN5O/c1-10-11(2)21-22(12(10)3)9-16-19-20-17(24)23(16)13(4)14-5-7-15(18)8-6-14/h5-8,13H,9H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyYZMQSZHNOHWZLZ-CYBMUJFWSA-N
XLogP2.49
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50953265) is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is Cc1nn(Cc2n[nH]c(=O)n2[C@H](C)c2ccc(F)cc2)c(C)c1C.
What is the InChIKey of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YZMQSZHNOHWZLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-10-11(2)21-22(12(10)3)9-16-19-20-17(24)23(16)13(4)14-5-7-15(18)8-6-14/h5-8,13H,9H2,1-4H3,(H,20,24)/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 329.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50953265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).