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

C17H11Cl2FN4O2 — CID 126650237

IUPAC2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1c(COc2cc(Cl)c(C#N)cc2-c2cc(Cl)ccc2F)n[nH]c1=O
InChIInChI=1S/C17H11Cl2FN4O2/c1-24-16(22-23-17(24)25)8-26-15-6-13(19)9(7-21)4-12(15)11-5-10(18)2-3-14(11)20/h2-6H,8H2,1H3,(H,23,25)
InChIKeyMIGRJAIYTTVPMO-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.67
Rot. Bonds4

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

2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 126650237) has the molecular formula C17H11Cl2FN4O2 and a molecular weight of 393.21 g/mol. Its IUPAC name is 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID126650237
Molecular FormulaC17H11Cl2FN4O2
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESCn1c(COc2cc(Cl)c(C#N)cc2-c2cc(Cl)ccc2F)n[nH]c1=O
InChIInChI=1S/C17H11Cl2FN4O2/c1-24-16(22-23-17(24)25)8-26-15-6-13(19)9(7-21)4-12(15)11-5-10(18)2-3-14(11)20/h2-6H,8H2,1H3,(H,23,25)
InChIKeyMIGRJAIYTTVPMO-UHFFFAOYSA-N
XLogP3.67
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 126650237) is 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile is Cn1c(COc2cc(Cl)c(C#N)cc2-c2cc(Cl)ccc2F)n[nH]c1=O.
What is the InChIKey of 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is MIGRJAIYTTVPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O2/c1-24-16(22-23-17(24)25)8-26-15-6-13(19)9(7-21)4-12(15)11-5-10(18)2-3-14(11)20/h2-6H,8H2,1H3,(H,23,25).
What are the key properties of 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile?
2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 393.21 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-chloro-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 126650237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).