4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid

C10H10F3N5O2 — CID 162248219

IUPAC4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccc(N)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9N5.C2HF3O2/c1-13-11-8(10-12-13)6-2-4-7(9)5-3-6;3-2(4,5)1(6)7/h2-5H,9H2,1H3;(H,6,7)
InChIKeyZXQBNOSCQRFOQC-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.09
Rot. Bonds1

About 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid

4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 162248219) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID162248219
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccc(N)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9N5.C2HF3O2/c1-13-11-8(10-12-13)6-2-4-7(9)5-3-6;3-2(4,5)1(6)7/h2-5H,9H2,1H3;(H,6,7)
InChIKeyZXQBNOSCQRFOQC-UHFFFAOYSA-N
XLogP1.09
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.09
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 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid (CID 162248219) is 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid is Cn1nnc(-c2ccc(N)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is ZXQBNOSCQRFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5.C2HF3O2/c1-13-11-8(10-12-13)6-2-4-7(9)5-3-6;3-2(4,5)1(6)7/h2-5H,9H2,1H3;(H,6,7).
What are the key properties of 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid?
4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 289.22 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyltetrazol-5-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162248219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).