1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole

C12H19N3 — CID 12849317

IUPAC1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole
SMILESC1CCC(n2nnc3c2CCCC3)CC1
InChIInChI=1S/C12H19N3/c1-2-6-10(7-3-1)15-12-9-5-4-8-11(12)13-14-15/h10H,1-9H2
InChIKeyJSHYXWSBZVLIJV-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.66
Rot. Bonds1

About 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole

1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 12849317) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID12849317
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole
SMILESC1CCC(n2nnc3c2CCCC3)CC1
InChIInChI=1S/C12H19N3/c1-2-6-10(7-3-1)15-12-9-5-4-8-11(12)13-14-15/h10H,1-9H2
InChIKeyJSHYXWSBZVLIJV-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole (CID 12849317) is 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole is C1CCC(n2nnc3c2CCCC3)CC1.
What is the InChIKey of 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is JSHYXWSBZVLIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-2-6-10(7-3-1)15-12-9-5-4-8-11(12)13-14-15/h10H,1-9H2.
What are the key properties of 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole?
1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 205.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 12849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).