5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

C16H20N6O — CID 128979892

IUPAC5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc3c(c2)ncn3C)C1
InChIInChI=1S/C16H20N6O/c1-21-10-18-13-5-11(3-4-14(13)21)7-22-8-12(23-2)6-15(22)16-17-9-19-20-16/h3-5,9-10,12,15H,6-8H2,1-2H3,(H,17,19,20)/t12-,15+/m1/s1
InChIKeyGXULYRRPPRPMAB-DOMZBBRYSA-N
MW312.38 g/mol
LogP1.65
Rot. Bonds4

About 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 128979892) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID128979892
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc3c(c2)ncn3C)C1
InChIInChI=1S/C16H20N6O/c1-21-10-18-13-5-11(3-4-14(13)21)7-22-8-12(23-2)6-15(22)16-17-9-19-20-16/h3-5,9-10,12,15H,6-8H2,1-2H3,(H,17,19,20)/t12-,15+/m1/s1
InChIKeyGXULYRRPPRPMAB-DOMZBBRYSA-N
XLogP1.65
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (CID 128979892) is 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccc3c(c2)ncn3C)C1.
What is the InChIKey of 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is GXULYRRPPRPMAB-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-21-10-18-13-5-11(3-4-14(13)21)7-22-8-12(23-2)6-15(22)16-17-9-19-20-16/h3-5,9-10,12,15H,6-8H2,1-2H3,(H,17,19,20)/t12-,15+/m1/s1.
What are the key properties of 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 312.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 128979892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).