1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C15H20N4 — CID 154929697

IUPAC1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCc1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIInChI=1S/C15H20N4/c1-12-5-7-13(8-6-12)15-16-14(17-18(15)2)11-19-9-3-4-10-19/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNKFUEKTVAWAHJT-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.39
Rot. Bonds3

About 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929697) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929697
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCc1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIInChI=1S/C15H20N4/c1-12-5-7-13(8-6-12)15-16-14(17-18(15)2)11-19-9-3-4-10-19/h5-8H,3-4,9-11H2,1-2H3
InChIKeyNKFUEKTVAWAHJT-UHFFFAOYSA-N
XLogP2.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 166028004
1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929730
1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
CID 154929877
1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 154929674
1-[(4-methylphenyl)methyl]azepane
CID 3951815
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol
CID 72913164
2-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82472579
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 162440075
2-[1-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82480386

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929697) is 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cc1ccc(-c2nc(CN3CCCC3)nn2C)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is NKFUEKTVAWAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-5-7-13(8-6-12)15-16-14(17-18(15)2)11-19-9-3-4-10-19/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 256.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).