3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile

C17H12Cl2N4O3 — CID 25028003

IUPAC3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
SMILESCn1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)n[nH]c1=O
InChIInChI=1S/C17H12Cl2N4O3/c1-23-16(21-22-17(23)24)9-25-12-2-3-14(19)15(7-12)26-13-5-10(8-20)4-11(18)6-13/h2-7H,9H2,1H3,(H,22,24)
InChIKeyYDCDFRIQPGKKFG-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.66
Rot. Bonds5

About 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile

3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile (PubChem CID 25028003) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
PubChem CID25028003
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
SMILESCn1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)n[nH]c1=O
InChIInChI=1S/C17H12Cl2N4O3/c1-23-16(21-22-17(23)24)9-25-12-2-3-14(19)15(7-12)26-13-5-10(8-20)4-11(18)6-13/h2-7H,9H2,1H3,(H,22,24)
InChIKeyYDCDFRIQPGKKFG-UHFFFAOYSA-N
XLogP3.66
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile (CID 25028003) is 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile is Cn1c(COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)n[nH]c1=O.
What is the InChIKey of 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile?
The InChIKey is YDCDFRIQPGKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-23-16(21-22-17(23)24)9-25-12-2-3-14(19)15(7-12)26-13-5-10(8-20)4-11(18)6-13/h2-7H,9H2,1H3,(H,22,24).
What are the key properties of 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile?
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile has a molecular weight of 391.21 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile is sourced from PubChem (CID 25028003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).