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

C16H22FN5O — CID 50968589

IUPAC4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccc(F)cc1)n1c(CN2CCN(C)CC2)n[nH]c1=O
InChIInChI=1S/C16H22FN5O/c1-12(13-3-5-14(17)6-4-13)22-15(18-19-16(22)23)11-21-9-7-20(2)8-10-21/h3-6,12H,7-11H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyMJGAPUKUGZJTFF-LBPRGKRZSA-N
MW319.38 g/mol
LogP1.07
Rot. Bonds4

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

4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50968589) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50968589
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](c1ccc(F)cc1)n1c(CN2CCN(C)CC2)n[nH]c1=O
InChIInChI=1S/C16H22FN5O/c1-12(13-3-5-14(17)6-4-13)22-15(18-19-16(22)23)11-21-9-7-20(2)8-10-21/h3-6,12H,7-11H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyMJGAPUKUGZJTFF-LBPRGKRZSA-N
XLogP1.07
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50968589) is 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is C[C@@H](c1ccc(F)cc1)n1c(CN2CCN(C)CC2)n[nH]c1=O.
What is the InChIKey of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MJGAPUKUGZJTFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-12(13-3-5-14(17)6-4-13)22-15(18-19-16(22)23)11-21-9-7-20(2)8-10-21/h3-6,12H,7-11H2,1-2H3,(H,19,23)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(1S)-1-(4-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 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).