3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H21FN6OS — CID 137195827

IUPAC3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C14H21FN6OS/c1-9-16-11(8-23-9)5-21-4-10(15)3-12(21)6-20(2)7-13-17-14(22)19-18-13/h8,10,12H,3-7H2,1-2H3,(H2,17,18,19,22)/t10-,12-/m0/s1
InChIKeyJFOWKUOHXBGBAA-JQWIXIFHSA-N
MW340.43 g/mol
LogP0.91
Rot. Bonds6

About 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137195827) has the molecular formula C14H21FN6OS and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137195827
Molecular FormulaC14H21FN6OS
Molecular Weight340.43 g/mol
Exact Mass340.15
IUPAC Name3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C14H21FN6OS/c1-9-16-11(8-23-9)5-21-4-10(15)3-12(21)6-20(2)7-13-17-14(22)19-18-13/h8,10,12H,3-7H2,1-2H3,(H2,17,18,19,22)/t10-,12-/m0/s1
InChIKeyJFOWKUOHXBGBAA-JQWIXIFHSA-N
XLogP0.91
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 127979181
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 128971023
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-(3-methylsulfanylpropyl)urea
CID 128971237
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 129338866
1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129338867
3-[(2R)-1-aminopropan-2-yl]-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
CID 137998664
3-(2-aminoethyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
CID 154760673
3-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136276665
3-[1-[(4-Methyl-1,3-thiazol-2-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136543239
3-[2-(2-Methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166228072

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137195827) is 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)Cc2n[nH]c(=O)[nH]2)cs1.
What is the InChIKey of 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JFOWKUOHXBGBAA-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H21FN6OS/c1-9-16-11(8-23-9)5-21-4-10(15)3-12(21)6-20(2)7-13-17-14(22)19-18-13/h8,10,12H,3-7H2,1-2H3,(H2,17,18,19,22)/t10-,12-/m0/s1.
What are the key properties of 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 340.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137195827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).