4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol

C14H13N3O3 — CID 167223019

IUPAC4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
SMILESCc1c(C)c(-n2nnc3ccccc32)c(O)c(O)c1O
InChIInChI=1S/C14H13N3O3/c1-7-8(2)12(18)14(20)13(19)11(7)17-10-6-4-3-5-9(10)15-16-17/h3-6,18-20H,1-2H3
InChIKeyDMPHVCUMIUTMLH-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.15
Rot. Bonds1

About 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol

4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol (PubChem CID 167223019) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
PubChem CID167223019
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
SMILESCc1c(C)c(-n2nnc3ccccc32)c(O)c(O)c1O
InChIInChI=1S/C14H13N3O3/c1-7-8(2)12(18)14(20)13(19)11(7)17-10-6-4-3-5-9(10)15-16-17/h3-6,18-20H,1-2H3
InChIKeyDMPHVCUMIUTMLH-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol?
The IUPAC name of 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol (CID 167223019) is 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol?
The canonical SMILES for 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol is Cc1c(C)c(-n2nnc3ccccc32)c(O)c(O)c1O.
What is the InChIKey of 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol?
The InChIKey is DMPHVCUMIUTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-7-8(2)12(18)14(20)13(19)11(7)17-10-6-4-3-5-9(10)15-16-17/h3-6,18-20H,1-2H3.
What are the key properties of 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol?
4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol has a molecular weight of 271.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol is sourced from PubChem (CID 167223019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).