1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide

C16H20F3N5O — CID 86991560

IUPAC1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCCN(C)CC(F)(F)F)nn2)cc1
InChIInChI=1S/C16H20F3N5O/c1-12-4-6-13(7-5-12)24-10-14(21-22-24)15(25)20-8-3-9-23(2)11-16(17,18)19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,25)
InChIKeyOMHNUTUWBUZZHV-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.19
Rot. Bonds7

About 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide

1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide (PubChem CID 86991560) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide
PubChem CID86991560
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCCCN(C)CC(F)(F)F)nn2)cc1
InChIInChI=1S/C16H20F3N5O/c1-12-4-6-13(7-5-12)24-10-14(21-22-24)15(25)20-8-3-9-23(2)11-16(17,18)19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,25)
InChIKeyOMHNUTUWBUZZHV-UHFFFAOYSA-N
XLogP2.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide (CID 86991560) is 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NCCCN(C)CC(F)(F)F)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide?
The InChIKey is OMHNUTUWBUZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-12-4-6-13(7-5-12)24-10-14(21-22-24)15(25)20-8-3-9-23(2)11-16(17,18)19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,25).
What are the key properties of 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide?
1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide has a molecular weight of 355.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]triazole-4-carboxamide is sourced from PubChem (CID 86991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).