4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol

C15H14N4O2 — CID 43691958

IUPAC4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cccc(-n3cnnc3)c2)cc1O
InChIInChI=1S/C15H14N4O2/c20-14-5-4-11(6-15(14)21)8-16-12-2-1-3-13(7-12)19-9-17-18-10-19/h1-7,9-10,16,20-21H,8H2
InChIKeyNNDISHMEMVCVMI-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds4

About 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol

4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol (PubChem CID 43691958) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
PubChem CID43691958
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cccc(-n3cnnc3)c2)cc1O
InChIInChI=1S/C15H14N4O2/c20-14-5-4-11(6-15(14)21)8-16-12-2-1-3-13(7-12)19-9-17-18-10-19/h1-7,9-10,16,20-21H,8H2
InChIKeyNNDISHMEMVCVMI-UHFFFAOYSA-N
XLogP2.29
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.29
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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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
2-fluoro-4-[(3-imidazol-1-ylanilino)methyl]phenol
CID 107685401
4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 43715040
2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
CID 115904248
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75432419
N-[(1-ethylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103818746
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
4-[(3-imidazol-1-ylanilino)methyl]phenol
CID 43678301
N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692029
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691900

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol (CID 43691958) is 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol is Oc1ccc(CNc2cccc(-n3cnnc3)c2)cc1O.
What is the InChIKey of 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol?
The InChIKey is NNDISHMEMVCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-14-5-4-11(6-15(14)21)8-16-12-2-1-3-13(7-12)19-9-17-18-10-19/h1-7,9-10,16,20-21H,8H2.
What are the key properties of 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol?
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol has a molecular weight of 282.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43691958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).