4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C17H21F3N4O — CID 122268851

IUPAC4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(CN2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C17H21F3N4O/c1-12-4-3-5-13(10-12)11-23-8-6-14(7-9-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyAJYHCQRFQPBMHK-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.75
Rot. Bonds3

About 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268851) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268851
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(CN2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C17H21F3N4O/c1-12-4-3-5-13(10-12)11-23-8-6-14(7-9-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyAJYHCQRFQPBMHK-UHFFFAOYSA-N
XLogP2.75
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268851) is 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1cccc(CN2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1.
What is the InChIKey of 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is AJYHCQRFQPBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-12-4-3-5-13(10-12)11-23-8-6-14(7-9-23)24-16(25)22(2)15(21-24)17(18,19)20/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 354.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).