2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C15H18F3N5O2 — CID 55700093

IUPAC2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)CN(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)CC(F)(F)F
InChIInChI=1S/C15H18F3N5O2/c1-11(2)7-21(8-15(16,17)18)10-22-9-19-14(20-22)12-3-5-13(6-4-12)23(24)25/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyCJKJXNWZJYMBIP-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.33
Rot. Bonds7

About 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 55700093) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID55700093
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)CN(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)CC(F)(F)F
InChIInChI=1S/C15H18F3N5O2/c1-11(2)7-21(8-15(16,17)18)10-22-9-19-14(20-22)12-3-5-13(6-4-12)23(24)25/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyCJKJXNWZJYMBIP-UHFFFAOYSA-N
XLogP3.33
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 55700093) is 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(C)CN(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)CC(F)(F)F.
What is the InChIKey of 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is CJKJXNWZJYMBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-11(2)7-21(8-15(16,17)18)10-22-9-19-14(20-22)12-3-5-13(6-4-12)23(24)25/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 357.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 55700093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).