2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol

C8H13N3O — CID 84717225

IUPAC2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol
SMILESCCn1nc2c(n1)C(O)CCC2
InChIInChI=1S/C8H13N3O/c1-2-11-9-6-4-3-5-7(12)8(6)10-11/h7,12H,2-5H2,1H3
InChIKeyJCBJCZYPTBIRJF-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.67
Rot. Bonds1

About 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol

2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol (PubChem CID 84717225) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol.

Molecular Properties

Compound Name2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol
PubChem CID84717225
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol
SMILESCCn1nc2c(n1)C(O)CCC2
InChIInChI=1S/C8H13N3O/c1-2-11-9-6-4-3-5-7(12)8(6)10-11/h7,12H,2-5H2,1H3
InChIKeyJCBJCZYPTBIRJF-UHFFFAOYSA-N
XLogP0.67
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol?
The IUPAC name of 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol (CID 84717225) is 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol.
What is the SMILES notation for 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol?
The canonical SMILES for 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol is CCn1nc2c(n1)C(O)CCC2.
What is the InChIKey of 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol?
The InChIKey is JCBJCZYPTBIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-11-9-6-4-3-5-7(12)8(6)10-11/h7,12H,2-5H2,1H3.
What are the key properties of 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol?
2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol has a molecular weight of 167.21 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-ol is sourced from PubChem (CID 84717225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).