4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C17H15N5O2 — CID 16749018

IUPAC4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1O
InChIInChI=1S/C17H15N5O2/c1-24-17-8-14(4-7-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3
InChIKeyQQLOBODPILXHQF-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.33
Rot. Bonds5

About 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 16749018) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID16749018
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1O
InChIInChI=1S/C17H15N5O2/c1-24-17-8-14(4-7-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3
InChIKeyQQLOBODPILXHQF-UHFFFAOYSA-N
XLogP2.33
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 16749018) is 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is QQLOBODPILXHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-24-17-8-14(4-7-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3.
What are the key properties of 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 16749018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).