5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C17H13ClN4O — CID 122479674

IUPAC5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1COc1cccc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H13ClN4O/c1-11-5-6-14(18)7-13(11)10-23-15-4-2-3-12(8-15)17-16(9-19)20-22-21-17/h2-8H,10H2,1H3,(H,20,21,22)
InChIKeyZYYFZIVEDICZBA-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.88
Rot. Bonds4

About 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479674) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479674
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(Cl)cc1COc1cccc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C17H13ClN4O/c1-11-5-6-14(18)7-13(11)10-23-15-4-2-3-12(8-15)17-16(9-19)20-22-21-17/h2-8H,10H2,1H3,(H,20,21,22)
InChIKeyZYYFZIVEDICZBA-UHFFFAOYSA-N
XLogP3.88
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479674) is 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is Cc1ccc(Cl)cc1COc1cccc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ZYYFZIVEDICZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-11-5-6-14(18)7-13(11)10-23-15-4-2-3-12(8-15)17-16(9-19)20-22-21-17/h2-8H,10H2,1H3,(H,20,21,22).
What are the key properties of 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 324.77 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).