N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine

C14H17F3N4O — CID 170147328

IUPACN-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine
SMILESCNc1n[nH]nc1-c1cc(C)cc(OCCCC(F)(F)F)c1
InChIInChI=1S/C14H17F3N4O/c1-9-6-10(12-13(18-2)20-21-19-12)8-11(7-9)22-5-3-4-14(15,16)17/h6-8H,3-5H2,1-2H3,(H2,18,19,20,21)
InChIKeyRKHAFXPZIPHQGD-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.54
Rot. Bonds6

About N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine

N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine (PubChem CID 170147328) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound NameN-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine
PubChem CID170147328
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC NameN-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine
SMILESCNc1n[nH]nc1-c1cc(C)cc(OCCCC(F)(F)F)c1
InChIInChI=1S/C14H17F3N4O/c1-9-6-10(12-13(18-2)20-21-19-12)8-11(7-9)22-5-3-4-14(15,16)17/h6-8H,3-5H2,1-2H3,(H2,18,19,20,21)
InChIKeyRKHAFXPZIPHQGD-UHFFFAOYSA-N
XLogP3.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine?
The IUPAC name of N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine (CID 170147328) is N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine.
What is the SMILES notation for N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine?
The canonical SMILES for N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine is CNc1n[nH]nc1-c1cc(C)cc(OCCCC(F)(F)F)c1.
What is the InChIKey of N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine?
The InChIKey is RKHAFXPZIPHQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-9-6-10(12-13(18-2)20-21-19-12)8-11(7-9)22-5-3-4-14(15,16)17/h6-8H,3-5H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine?
N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine has a molecular weight of 314.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170147328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).