3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine

C12H14N4 — CID 115058116

IUPAC3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESNC1CCCc2nnn(-c3ccccc3)c21
InChIInChI=1S/C12H14N4/c13-10-7-4-8-11-12(10)16(15-14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2
InChIKeyTTWNUTHHBQIUQJ-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.60
Rot. Bonds1

About 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine

3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine (PubChem CID 115058116) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine.

Molecular Properties

Compound Name3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine
PubChem CID115058116
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine
SMILESNC1CCCc2nnn(-c3ccccc3)c21
InChIInChI=1S/C12H14N4/c13-10-7-4-8-11-12(10)16(15-14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2
InChIKeyTTWNUTHHBQIUQJ-UHFFFAOYSA-N
XLogP1.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The IUPAC name of 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine (CID 115058116) is 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine.
What is the SMILES notation for 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The canonical SMILES for 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine is NC1CCCc2nnn(-c3ccccc3)c21.
What is the InChIKey of 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine?
The InChIKey is TTWNUTHHBQIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-10-7-4-8-11-12(10)16(15-14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2.
What are the key properties of 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine?
3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine has a molecular weight of 214.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,5,6,7-tetrahydrobenzotriazol-4-amine is sourced from PubChem (CID 115058116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).