[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone

C17H22N4O — CID 42692590

IUPAC[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccccc1-n1nc(C(=O)N2CCC(C)CC2)nc1C
InChIInChI=1S/C17H22N4O/c1-12-8-10-20(11-9-12)17(22)16-18-14(3)21(19-16)15-7-5-4-6-13(15)2/h4-7,12H,8-11H2,1-3H3
InChIKeyBNDIYGRHANRPOO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.76
Rot. Bonds2

About [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone

[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 42692590) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID42692590
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccccc1-n1nc(C(=O)N2CCC(C)CC2)nc1C
InChIInChI=1S/C17H22N4O/c1-12-8-10-20(11-9-12)17(22)16-18-14(3)21(19-16)15-7-5-4-6-13(15)2/h4-7,12H,8-11H2,1-3H3
InChIKeyBNDIYGRHANRPOO-UHFFFAOYSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 42692590) is [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone is Cc1ccccc1-n1nc(C(=O)N2CCC(C)CC2)nc1C.
What is the InChIKey of [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BNDIYGRHANRPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-8-10-20(11-9-12)17(22)16-18-14(3)21(19-16)15-7-5-4-6-13(15)2/h4-7,12H,8-11H2,1-3H3.
What are the key properties of [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone?
[5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(2-methylphenyl)-1,2,4-triazol-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42692590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).