2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol

C14H13N3O — CID 143057775

IUPAC2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1C=CC(O)=C(n2nc3ccccc3n2)C=C1
InChIInChI=1S/C14H13N3O/c1-10-6-8-13(14(18)9-7-10)17-15-11-4-2-3-5-12(11)16-17/h2-10,18H,1H3
InChIKeyXAVLWGFQSNNKQF-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.92
Rot. Bonds1

About 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol

2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol (PubChem CID 143057775) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol
PubChem CID143057775
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1C=CC(O)=C(n2nc3ccccc3n2)C=C1
InChIInChI=1S/C14H13N3O/c1-10-6-8-13(14(18)9-7-10)17-15-11-4-2-3-5-12(11)16-17/h2-10,18H,1H3
InChIKeyXAVLWGFQSNNKQF-UHFFFAOYSA-N
XLogP2.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol (CID 143057775) is 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol is CC1C=CC(O)=C(n2nc3ccccc3n2)C=C1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol?
The InChIKey is XAVLWGFQSNNKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-6-8-13(14(18)9-7-10)17-15-11-4-2-3-5-12(11)16-17/h2-10,18H,1H3.
What are the key properties of 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol?
2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol has a molecular weight of 239.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-methylcyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 143057775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).