3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine

C12H13FN4 — CID 115058150

IUPAC3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESNC1CCCc2nnn(-c3cccc(F)c3)c21
InChIInChI=1S/C12H13FN4/c13-8-3-1-4-9(7-8)17-12-10(14)5-2-6-11(12)15-16-17/h1,3-4,7,10H,2,5-6,14H2
InChIKeyCQNQCLWUGPGKIH-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.74
Rot. Bonds1

About 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine

3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine (PubChem CID 115058150) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine
PubChem CID115058150
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESNC1CCCc2nnn(-c3cccc(F)c3)c21
InChIInChI=1S/C12H13FN4/c13-8-3-1-4-9(7-8)17-12-10(14)5-2-6-11(12)15-16-17/h1,3-4,7,10H,2,5-6,14H2
InChIKeyCQNQCLWUGPGKIH-UHFFFAOYSA-N
XLogP1.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The IUPAC name of 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine (CID 115058150) is 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The canonical SMILES for 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine is NC1CCCc2nnn(-c3cccc(F)c3)c21.
What is the InChIKey of 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The InChIKey is CQNQCLWUGPGKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c13-8-3-1-4-9(7-8)17-12-10(14)5-2-6-11(12)15-16-17/h1,3-4,7,10H,2,5-6,14H2.
What are the key properties of 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine?
3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine has a molecular weight of 232.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4,5,6,7-tetrahydrobenzotriazol-4-amine is sourced from PubChem (CID 115058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).