[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone

C16H16FN7O — CID 124735681

IUPAC[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2c2cccc(F)c2)nn1-c1ncn[nH]1
InChIInChI=1S/C16H16FN7O/c1-10-20-14(22-24(10)16-18-9-19-21-16)15(25)23-7-3-6-13(23)11-4-2-5-12(17)8-11/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyNUGFBPGOZAAALR-ZDUSSCGKSA-N
MW341.35 g/mol
LogP1.81
Rot. Bonds3

About [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone

[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone (PubChem CID 124735681) has the molecular formula C16H16FN7O and a molecular weight of 341.35 g/mol. Its IUPAC name is [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone
PubChem CID124735681
Molecular FormulaC16H16FN7O
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2c2cccc(F)c2)nn1-c1ncn[nH]1
InChIInChI=1S/C16H16FN7O/c1-10-20-14(22-24(10)16-18-9-19-21-16)15(25)23-7-3-6-13(23)11-4-2-5-12(17)8-11/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyNUGFBPGOZAAALR-ZDUSSCGKSA-N
XLogP1.81
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399
[2-(3-fluorophenyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70712664
(1-ethylpyrazol-3-yl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747092
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32845370
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855870
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
CID 71930412
[2-(3-fluorophenyl)piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 70761274
[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 70733375
(2-chloro-6-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747030
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone (CID 124735681) is [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2CCC[C@H]2c2cccc(F)c2)nn1-c1ncn[nH]1.
What is the InChIKey of [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is NUGFBPGOZAAALR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN7O/c1-10-20-14(22-24(10)16-18-9-19-21-16)15(25)23-7-3-6-13(23)11-4-2-5-12(17)8-11/h2,4-5,8-9,13H,3,6-7H2,1H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone?
[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 341.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 124735681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).