3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H8F3N7 — CID 138696419

IUPAC3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C11H8F3N7/c12-11(13,14)9-3-4-21(18-9)8-2-1-6(15)5-7(8)10-16-19-20-17-10/h1-5H,15H2,(H,16,17,19,20)
InChIKeyUSRYQWZTSWJZSY-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.65
Rot. Bonds2

About 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline

3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 138696419) has the molecular formula C11H8F3N7 and a molecular weight of 295.23 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID138696419
Molecular FormulaC11H8F3N7
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Name3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C11H8F3N7/c12-11(13,14)9-3-4-21(18-9)8-2-1-6(15)5-7(8)10-16-19-20-17-10/h1-5H,15H2,(H,16,17,19,20)
InChIKeyUSRYQWZTSWJZSY-UHFFFAOYSA-N
XLogP1.65
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 138696419) is 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2ccc(C(F)(F)F)n2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is USRYQWZTSWJZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N7/c12-11(13,14)9-3-4-21(18-9)8-2-1-6(15)5-7(8)10-16-19-20-17-10/h1-5H,15H2,(H,16,17,19,20).
What are the key properties of 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 295.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 138696419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).