5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

C17H20N6O — CID 128979829

IUPAC5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C17H20N6O/c1-24-15-8-16(17-19-11-20-21-17)23(10-15)9-13-2-4-14(5-3-13)22-7-6-18-12-22/h2-7,11-12,15-16H,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyMFPVLWHUIVLKRH-CVEARBPZSA-N
MW324.39 g/mol
LogP1.95
Rot. Bonds5

About 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979829) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979829
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C17H20N6O/c1-24-15-8-16(17-19-11-20-21-17)23(10-15)9-13-2-4-14(5-3-13)22-7-6-18-12-22/h2-7,11-12,15-16H,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyMFPVLWHUIVLKRH-CVEARBPZSA-N
XLogP1.95
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 128979892
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982701
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979797
1-[(4-imidazol-1-ylphenyl)methyl]-3,5-dimethylpiperazine
CID 63874840
3-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-4-propyl-1,2,4-triazole
CID 128982685
N-[(4-imidazol-1-ylphenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104587926
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975087
(3S)-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylpiperazine
CID 103885713
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
CID 159737919
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979829) is 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc(-n3ccnc3)cc2)C1.
What is the InChIKey of 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is MFPVLWHUIVLKRH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20N6O/c1-24-15-8-16(17-19-11-20-21-17)23(10-15)9-13-2-4-14(5-3-13)22-7-6-18-12-22/h2-7,11-12,15-16H,8-10H2,1H3,(H,19,20,21)/t15-,16+/m1/s1.
What are the key properties of 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 324.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).