1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine

C10H18FN5 — CID 167744073

IUPAC1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@H](F)CN1CCc1ncn[nH]1
InChIInChI=1S/C10H18FN5/c1-12-5-9-4-8(11)6-16(9)3-2-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15)/t8-,9-/m0/s1
InChIKeyRIELKBBTQWRSLU-IUCAKERBSA-N
MW227.29 g/mol
LogP-0.02
Rot. Bonds5

About 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 167744073) has the molecular formula C10H18FN5 and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID167744073
Molecular FormulaC10H18FN5
Molecular Weight227.29 g/mol
Exact Mass227.15
IUPAC Name1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@H](F)CN1CCc1ncn[nH]1
InChIInChI=1S/C10H18FN5/c1-12-5-9-4-8(11)6-16(9)3-2-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15)/t8-,9-/m0/s1
InChIKeyRIELKBBTQWRSLU-IUCAKERBSA-N
XLogP-0.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentanamine
CID 50954666
4-methyl-3-(pyrrolidin-2-yl)-4H-1,2,4-triazole
CID 62694259
3-(pyrrolidin-2-yl)-4H-1,2,4-triazole dihydrochloride
CID 121553600
5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole dihydrochloride
CID 134690993
5-Methyl-3-[(2r)-pyrrolidin-2-yl]-1h-1,2,4-triazole dihydrochloride
CID 136589175
5-methyl-3-((2S)-pyrrolidin-2-yl)-1H-1,2,4-triazole dihydrochloride
CID 136589277
4-methyl-3-[(2R)-pyrrolidin-2-yl]-4H-1,2,4-triazole dihydrochloride
CID 154814267
1-ethyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole
CID 77090173
(3S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 129613238
4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 138025128
2-tert-butyl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 138025139
3-Methyl-5-(4-[3-(2-[2,2,2-trifluoroethyl]guanidino)-1,2,4-triazol-1-yl]butyl)-1,2,4-triazole
CID 21279818

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 167744073) is 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine is CNC[C@@H]1C[C@H](F)CN1CCc1ncn[nH]1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is RIELKBBTQWRSLU-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18FN5/c1-12-5-9-4-8(11)6-16(9)3-2-10-13-7-14-15-10/h7-9,12H,2-6H2,1H3,(H,13,14,15)/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 227.29 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 167744073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).