3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol

C17H12N4O — CID 139971262

IUPAC3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol
SMILES[H]/N=C/c1c(O)c(-c2ccc3n[nH]nc3c2)cc2ccccc12
InChIInChI=1S/C17H12N4O/c18-9-14-12-4-2-1-3-10(12)7-13(17(14)22)11-5-6-15-16(8-11)20-21-19-15/h1-9,18,22H,(H,19,20,21)/b18-9+
InChIKeyQDFKMSUYGUFCLW-GIJQJNRQSA-N
MW288.31 g/mol
LogP3.48
Rot. Bonds2

About 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol

3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol (PubChem CID 139971262) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol
PubChem CID139971262
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol
SMILES[H]/N=C/c1c(O)c(-c2ccc3n[nH]nc3c2)cc2ccccc12
InChIInChI=1S/C17H12N4O/c18-9-14-12-4-2-1-3-10(12)7-13(17(14)22)11-5-6-15-16(8-11)20-21-19-15/h1-9,18,22H,(H,19,20,21)/b18-9+
InChIKeyQDFKMSUYGUFCLW-GIJQJNRQSA-N
XLogP3.48
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-1-naphthol
CID 794011
3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol
CID 67009973
6-(2,3,3-Trimethylpentan-2-yl)-10,11,12,22,23,24-hexazahexacyclo[16.7.0.02,7.08,16.09,13.021,25]pentacosa-1(18),2,4,6,8(16),9,12,14,19,21,24-undecaen-3-ol
CID 136413769
4-Methyl6-benzotriazolylphenol
CID 135828214
2-(2H-benzotriazol-5-yl)-4-tert-butyl-6-(trifluoromethyl)phenol
CID 140006886
1-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-2-naphthol
CID 779454
1-[Benzotriazol-2-yl(phenyl)methyl]naphthalen-2-ol
CID 4265671
2-[Benzotriazol-2-yl(phenyl)methyl]naphthalen-1-ol
CID 4555826
1-[1-(Benzotriazol-2-yl)heptyl]naphthalen-2-ol
CID 15062139
1-{(E)-[(5-methyl-2,1,3-benzothiadiazol-4-yl)imino]methyl}naphthalen-2-ol
CID 4523561
4-(Benzotriazol-2-yl)anthracen-1-ol
CID 20328149
2,4-dimethyl-6-[(4-phenyl-2H-benzotriazol-5-yl)methyl]phenol
CID 21622473

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol (CID 139971262) is 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol is [H]/N=C/c1c(O)c(-c2ccc3n[nH]nc3c2)cc2ccccc12.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol?
The InChIKey is QDFKMSUYGUFCLW-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H12N4O/c18-9-14-12-4-2-1-3-10(12)7-13(17(14)22)11-5-6-15-16(8-11)20-21-19-15/h1-9,18,22H,(H,19,20,21)/b18-9+.
What are the key properties of 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol?
3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol has a molecular weight of 288.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-1-methanimidoylnaphthalen-2-ol is sourced from PubChem (CID 139971262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).