2-phenyl-4,5,6,7-tetrahydrobenzotriazole

C12H13N3 — CID 10631843

IUPAC2-phenyl-4,5,6,7-tetrahydrobenzotriazole
SMILESc1ccc(-n2nc3c(n2)CCCC3)cc1
InChIInChI=1S/C12H13N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-3,6-7H,4-5,8-9H2
InChIKeyQJHMBKQPAWLUGP-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.15
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydrobenzotriazole

2-phenyl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 10631843) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID10631843
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-phenyl-4,5,6,7-tetrahydrobenzotriazole
SMILESc1ccc(-n2nc3c(n2)CCCC3)cc1
InChIInChI=1S/C12H13N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-3,6-7H,4-5,8-9H2
InChIKeyQJHMBKQPAWLUGP-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydrobenzotriazole (CID 10631843) is 2-phenyl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydrobenzotriazole is c1ccc(-n2nc3c(n2)CCCC3)cc1.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is QJHMBKQPAWLUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-phenyl-4,5,6,7-tetrahydrobenzotriazole?
2-phenyl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 199.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 10631843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).