1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole

C22H28N6 — CID 127975036

IUPAC1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1c(CN2CCCC2c2nc3c(n2C)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C22H28N6/c1-26-18-12-7-6-11-17(18)23-22(26)19-13-8-14-28(19)15-20-24-25-21(27(20)2)16-9-4-3-5-10-16/h3-5,9-10,19H,6-8,11-15H2,1-2H3
InChIKeyAQQFYICSOLUTGA-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.43
Rot. Bonds4

About 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole

1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 127975036) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID127975036
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCn1c(CN2CCCC2c2nc3c(n2C)CCCC3)nnc1-c1ccccc1
InChIInChI=1S/C22H28N6/c1-26-18-12-7-6-11-17(18)23-22(26)19-13-8-14-28(19)15-20-24-25-21(27(20)2)16-9-4-3-5-10-16/h3-5,9-10,19H,6-8,11-15H2,1-2H3
InChIKeyAQQFYICSOLUTGA-UHFFFAOYSA-N
XLogP3.43
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole (CID 127975036) is 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole is Cn1c(CN2CCCC2c2nc3c(n2C)CCCC3)nnc1-c1ccccc1.
What is the InChIKey of 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is AQQFYICSOLUTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-26-18-12-7-6-11-17(18)23-22(26)19-13-8-14-28(19)15-20-24-25-21(27(20)2)16-9-4-3-5-10-16/h3-5,9-10,19H,6-8,11-15H2,1-2H3.
What are the key properties of 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole?
1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 376.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 127975036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).