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

C17H24N4 — CID 154929730

IUPAC1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)c1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIInChI=1S/C17H24N4/c1-13(2)14-6-8-15(9-7-14)17-18-16(19-20(17)3)12-21-10-4-5-11-21/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyUEDALYCHGQSTSR-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.20
Rot. Bonds4

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

1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929730) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929730
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)c1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIInChI=1S/C17H24N4/c1-13(2)14-6-8-15(9-7-14)17-18-16(19-20(17)3)12-21-10-4-5-11-21/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyUEDALYCHGQSTSR-UHFFFAOYSA-N
XLogP3.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929697
1-methyl-5-phenyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 166028004
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-propan-2-ylphenyl)methyl]azetidine
CID 58279197
[1-methyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]methanol
CID 155497871
1-[[6-(4-propan-2-ylphenyl)-4H-pyran-2-yl]methyl]pyrrolidine
CID 174572751
2-(piperidin-1-ylmethyl)-5-propan-2-ylpyridine
CID 58154560
2-(azetidin-1-ylmethyl)-4-propan-2-ylpyrimidine
CID 58278816
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
1-(4-propan-2-ylphenyl)-2-pyrrolidin-1-ylethanamine
CID 16643528
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929730) is 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is CC(C)c1ccc(-c2nc(CN3CCCC3)nn2C)cc1.
What is the InChIKey of 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is UEDALYCHGQSTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-13(2)14-6-8-15(9-7-14)17-18-16(19-20(17)3)12-21-10-4-5-11-21/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 284.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).