3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C18H22N6O — CID 74249928

IUPAC3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(-n2ccnc2CN2CCCC2c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H22N6O/c1-13-20-18(22-21-13)16-4-3-10-23(16)12-17-19-9-11-24(17)14-5-7-15(25-2)8-6-14/h5-9,11,16H,3-4,10,12H2,1-2H3,(H,20,21,22)
InChIKeyDPCJAYYAIMKWES-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.64
Rot. Bonds5

About 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 74249928) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID74249928
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(-n2ccnc2CN2CCCC2c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H22N6O/c1-13-20-18(22-21-13)16-4-3-10-23(16)12-17-19-9-11-24(17)14-5-7-15(25-2)8-6-14/h5-9,11,16H,3-4,10,12H2,1-2H3,(H,20,21,22)
InChIKeyDPCJAYYAIMKWES-UHFFFAOYSA-N
XLogP2.64
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 74249928) is 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is COc1ccc(-n2ccnc2CN2CCCC2c2n[nH]c(C)n2)cc1.
What is the InChIKey of 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is DPCJAYYAIMKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-20-18(22-21-13)16-4-3-10-23(16)12-17-19-9-11-24(17)14-5-7-15(25-2)8-6-14/h5-9,11,16H,3-4,10,12H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 338.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 74249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).