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

C12H17ClN6O — CID 128979797

IUPAC5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ncc(Cl)n2C)C1
InChIInChI=1S/C12H17ClN6O/c1-18-10(13)4-14-11(18)6-19-5-8(20-2)3-9(19)12-15-7-16-17-12/h4,7-9H,3,5-6H2,1-2H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyONLOBTVEZCOBLY-BDAKNGLRSA-N
MW296.76 g/mol
LogP1.15
Rot. Bonds4

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

5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979797) has the molecular formula C12H17ClN6O and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979797
Molecular FormulaC12H17ClN6O
Molecular Weight296.76 g/mol
Exact Mass296.12
IUPAC Name5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ncc(Cl)n2C)C1
InChIInChI=1S/C12H17ClN6O/c1-18-10(13)4-14-11(18)6-19-5-8(20-2)3-9(19)12-15-7-16-17-12/h4,7-9H,3,5-6H2,1-2H3,(H,15,16,17)/t8-,9+/m1/s1
InChIKeyONLOBTVEZCOBLY-BDAKNGLRSA-N
XLogP1.15
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 167984235
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
5-[(2R,4S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129005669
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982701
1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
CID 167943367
5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979829
5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
CID 128979892
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786
1-[4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-1,2,4-triazole
CID 128979667
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979797) is 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ncc(Cl)n2C)C1.
What is the InChIKey of 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is ONLOBTVEZCOBLY-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17ClN6O/c1-18-10(13)4-14-11(18)6-19-5-8(20-2)3-9(19)12-15-7-16-17-12/h4,7-9H,3,5-6H2,1-2H3,(H,15,16,17)/t8-,9+/m1/s1.
What are the key properties of 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 296.76 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).