5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine

C18H17F3N4O — CID 170148017

IUPAC5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(OCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-8-6-12(7-9-14)3-2-10-26-15-5-1-4-13(11-15)16-17(22)24-25-23-16/h1,4-9,11H,2-3,10H2,(H3,22,23,24,25)
InChIKeyLPYVRFSNLWRLBJ-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.08
Rot. Bonds6

About 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine

5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine (PubChem CID 170148017) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine
PubChem CID170148017
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1-c1cccc(OCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-8-6-12(7-9-14)3-2-10-26-15-5-1-4-13(11-15)16-17(22)24-25-23-16/h1,4-9,11H,2-3,10H2,(H3,22,23,24,25)
InChIKeyLPYVRFSNLWRLBJ-UHFFFAOYSA-N
XLogP4.08
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.08
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 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine?
The IUPAC name of 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine (CID 170148017) is 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine is Nc1n[nH]nc1-c1cccc(OCCCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine?
The InChIKey is LPYVRFSNLWRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)14-8-6-12(7-9-14)3-2-10-26-15-5-1-4-13(11-15)16-17(22)24-25-23-16/h1,4-9,11H,2-3,10H2,(H3,22,23,24,25).
What are the key properties of 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine?
5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-2H-triazol-4-amine is sourced from PubChem (CID 170148017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).