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

C16H21FN4O — CID 50964217

IUPAC4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(C2CCN(C)CC2)n[nH]c1=O
InChIInChI=1S/C16H21FN4O/c1-11(12-3-5-14(17)6-4-12)21-15(18-19-16(21)22)13-7-9-20(2)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyLJWQBPFOXQMHSN-LLVKDONJSA-N
MW304.37 g/mol
LogP2.13
Rot. Bonds3

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

4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50964217) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50964217
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
SMILESC[C@H](c1ccc(F)cc1)n1c(C2CCN(C)CC2)n[nH]c1=O
InChIInChI=1S/C16H21FN4O/c1-11(12-3-5-14(17)6-4-12)21-15(18-19-16(21)22)13-7-9-20(2)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyLJWQBPFOXQMHSN-LLVKDONJSA-N
XLogP2.13
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-fluorophenyl)-4-methyl-
CID 3087750
4-Ethyl-2,4-dihydro-5-phenyl-3H-1,2,4-triazol-3-one
CID 11971119
(S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 170345503
(S)-5-(3,5-difluorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 170345640
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(2-fluorophenyl)-4-methyl-
CID 3088272
4-benzyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 68355346
3-(4-fluorophenyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 2783300
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 24950022
3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 24950367
4-(2-fluorobenzyl)-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50949903
5-(2-aminoethyl)-4-[(1S)-1-phenylpropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50965452
4-(3-fluorobenzyl)-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50965656

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one (CID 50964217) is 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is C[C@H](c1ccc(F)cc1)n1c(C2CCN(C)CC2)n[nH]c1=O.
What is the InChIKey of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LJWQBPFOXQMHSN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-11(12-3-5-14(17)6-4-12)21-15(18-19-16(21)22)13-7-9-20(2)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one?
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 304.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50964217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).