2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

C15H13ClN4O — CID 115951257

IUPAC2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccccc1-n1cncn1
InChIInChI=1S/C15H13ClN4O/c16-12-5-3-4-11(15(12)21)8-18-13-6-1-2-7-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2
InChIKeyYSPCCWMXAMBROJ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (PubChem CID 115951257) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
PubChem CID115951257
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccccc1-n1cncn1
InChIInChI=1S/C15H13ClN4O/c16-12-5-3-4-11(15(12)21)8-18-13-6-1-2-7-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2
InChIKeyYSPCCWMXAMBROJ-UHFFFAOYSA-N
XLogP3.24
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
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
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43711706
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527
2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35367970
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
2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
CID 115904144
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (CID 115951257) is 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is Oc1c(Cl)cccc1CNc1ccccc1-n1cncn1.
What is the InChIKey of 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The InChIKey is YSPCCWMXAMBROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-12-5-3-4-11(15(12)21)8-18-13-6-1-2-7-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2.
What are the key properties of 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol has a molecular weight of 300.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is sourced from PubChem (CID 115951257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).