4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C17H14ClN5O2 — CID 16749115

IUPAC4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1O
InChIInChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3
InChIKeyYSNIFQTZHYJRFW-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.99
Rot. Bonds5

About 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 16749115) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID16749115
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1O
InChIInChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3
InChIKeyYSNIFQTZHYJRFW-UHFFFAOYSA-N
XLogP2.99
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 16749115) is 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1O.
What is the InChIKey of 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is YSNIFQTZHYJRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3.
What are the key properties of 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 355.79 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 16749115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).