4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

C15H16FN5O — CID 50962280

IUPAC4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(CCn2cccn2)n[nH]c1=O
InChIInChI=1S/C15H16FN5O/c1-11(12-3-5-13(16)6-4-12)21-14(18-19-15(21)22)7-10-20-9-2-8-17-20/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyDVNBDNSRVBUMTP-LLVKDONJSA-N
MW301.32 g/mol
LogP1.76
Rot. Bonds5

About 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50962280) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50962280
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(CCn2cccn2)n[nH]c1=O
InChIInChI=1S/C15H16FN5O/c1-11(12-3-5-13(16)6-4-12)21-14(18-19-15(21)22)7-10-20-9-2-8-17-20/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyDVNBDNSRVBUMTP-LLVKDONJSA-N
XLogP1.76
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.76
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-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50962280) is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is C[C@H](c1ccc(F)cc1)n1c(CCn2cccn2)n[nH]c1=O.
What is the InChIKey of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DVNBDNSRVBUMTP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-11(12-3-5-13(16)6-4-12)21-14(18-19-15(21)22)7-10-20-9-2-8-17-20/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 301.32 g/mol, XLogP of 1.76, 5 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-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50962280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).