2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

C17H22N6O — CID 128979764

IUPAC2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nc3ccccc3n2C)C1
InChIInChI=1S/C17H22N6O/c1-11-18-17(21-20-11)15-8-12(24-3)9-23(15)10-16-19-13-6-4-5-7-14(13)22(16)2/h4-7,12,15H,8-10H2,1-3H3,(H,18,20,21)/t12-,15+/m1/s1
InChIKeyDAHVWCIOJFICLX-DOMZBBRYSA-N
MW326.40 g/mol
LogP1.96
Rot. Bonds4

About 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole

2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 128979764) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID128979764
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nc3ccccc3n2C)C1
InChIInChI=1S/C17H22N6O/c1-11-18-17(21-20-11)15-8-12(24-3)9-23(15)10-16-19-13-6-4-5-7-14(13)22(16)2/h4-7,12,15H,8-10H2,1-3H3,(H,18,20,21)/t12-,15+/m1/s1
InChIKeyDAHVWCIOJFICLX-DOMZBBRYSA-N
XLogP1.96
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole (CID 128979764) is 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nc3ccccc3n2C)C1.
What is the InChIKey of 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is DAHVWCIOJFICLX-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-18-17(21-20-11)15-8-12(24-3)9-23(15)10-16-19-13-6-4-5-7-14(13)22(16)2/h4-7,12,15H,8-10H2,1-3H3,(H,18,20,21)/t12-,15+/m1/s1.
What are the key properties of 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole?
2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 326.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 128979764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).