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

C15H14N4O2 — CID 61318676

IUPAC3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccccc2-n2cncn2)c1O
InChIInChI=1S/C15H14N4O2/c20-14-7-3-4-11(15(14)21)8-17-12-5-1-2-6-13(12)19-10-16-9-18-19/h1-7,9-10,17,20-21H,8H2
InChIKeyNWNWEFHMUQWYSH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds4

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

3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol (PubChem CID 61318676) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
PubChem CID61318676
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccccc2-n2cncn2)c1O
InChIInChI=1S/C15H14N4O2/c20-14-7-3-4-11(15(14)21)8-17-12-5-1-2-6-13(12)19-10-16-9-18-19/h1-7,9-10,17,20-21H,8H2
InChIKeyNWNWEFHMUQWYSH-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951257
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
CID 61320323
6-methyl-2-[[2-(1,2,4-triazol-1-yl)anilino]methyl]pyridin-3-ol
CID 79156738
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43711706
[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527
2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
CID 115904144
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol (CID 61318676) is 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol is Oc1cccc(CNc2ccccc2-n2cncn2)c1O.
What is the InChIKey of 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol?
The InChIKey is NWNWEFHMUQWYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-14-7-3-4-11(15(14)21)8-17-12-5-1-2-6-13(12)19-10-16-9-18-19/h1-7,9-10,17,20-21H,8H2.
What are the key properties of 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol?
3-[[2-(1,2,4-triazol-1-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 3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).