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

C16H22FN5O — CID 50973428

IUPAC4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)n2CCc2ccccc2F)CC1
InChIInChI=1S/C16H22FN5O/c1-20-8-10-21(11-9-20)12-15-18-19-16(23)22(15)7-6-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3,(H,19,23)
InChIKeyKYWNNMLBQGDTDU-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.70
Rot. Bonds5

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

4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50973428) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50973428
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCN(Cc2n[nH]c(=O)n2CCc2ccccc2F)CC1
InChIInChI=1S/C16H22FN5O/c1-20-8-10-21(11-9-20)12-15-18-19-16(23)22(15)7-6-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3,(H,19,23)
InChIKeyKYWNNMLBQGDTDU-UHFFFAOYSA-N
XLogP0.70
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50973428) is 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is CN1CCN(Cc2n[nH]c(=O)n2CCc2ccccc2F)CC1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KYWNNMLBQGDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-20-8-10-21(11-9-20)12-15-18-19-16(23)22(15)7-6-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3,(H,19,23).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 319.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50973428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).