4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

C11H12F3N5 — CID 106281251

IUPAC4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)c(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C11H12F3N5/c1-6(10-16-5-17-19-10)18-7-2-3-9(15)8(4-7)11(12,13)14/h2-6,18H,15H2,1H3,(H,16,17,19)
InChIKeyXNAVPVHRIBYSGO-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.58
Rot. Bonds3

About 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 106281251) has the molecular formula C11H12F3N5 and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID106281251
Molecular FormulaC11H12F3N5
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(Nc1ccc(N)c(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C11H12F3N5/c1-6(10-16-5-17-19-10)18-7-2-3-9(15)8(4-7)11(12,13)14/h2-6,18H,15H2,1H3,(H,16,17,19)
InChIKeyXNAVPVHRIBYSGO-UHFFFAOYSA-N
XLogP2.58
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 106281251) is 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is CC(Nc1ccc(N)c(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is XNAVPVHRIBYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5/c1-6(10-16-5-17-19-10)18-7-2-3-9(15)8(4-7)11(12,13)14/h2-6,18H,15H2,1H3,(H,16,17,19).
What are the key properties of 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 271.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 106281251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).