[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine

C10H9F3N4 — CID 90938835

IUPAC[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeySJTNMGAEUHFEJJ-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.95
Rot. Bonds2

About [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine

[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 90938835) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine
PubChem CID90938835
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17)
InChIKeySJTNMGAEUHFEJJ-UHFFFAOYSA-N
XLogP1.95
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine (CID 90938835) is [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine is NCc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is SJTNMGAEUHFEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,4,14H2,(H,15,16,17).
What are the key properties of [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine?
[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 242.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 90938835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).