3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C17H24N4 — CID 95584318

IUPAC3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1ccc([C@H]2CCCN2Cc2nnc(C)n2C)cc1C
InChIInChI=1S/C17H24N4/c1-12-7-8-15(10-13(12)2)16-6-5-9-21(16)11-17-19-18-14(3)20(17)4/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m1/s1
InChIKeyGIEFXHDXKIZVQM-MRXNPFEDSA-N
MW284.41 g/mol
LogP3.08
Rot. Bonds3

About 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 95584318) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID95584318
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1ccc([C@H]2CCCN2Cc2nnc(C)n2C)cc1C
InChIInChI=1S/C17H24N4/c1-12-7-8-15(10-13(12)2)16-6-5-9-21(16)11-17-19-18-14(3)20(17)4/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m1/s1
InChIKeyGIEFXHDXKIZVQM-MRXNPFEDSA-N
XLogP3.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 95584318) is 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1ccc([C@H]2CCCN2Cc2nnc(C)n2C)cc1C.
What is the InChIKey of 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is GIEFXHDXKIZVQM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N4/c1-12-7-8-15(10-13(12)2)16-6-5-9-21(16)11-17-19-18-14(3)20(17)4/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m1/s1.
What are the key properties of 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 284.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 95584318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).