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

C16H10ClFN4O — CID 122477493

IUPAC5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C16H10ClFN4O/c17-12-5-11(16-15(8-19)20-22-21-16)6-14(7-12)23-9-10-1-3-13(18)4-2-10/h1-7H,9H2,(H,20,21,22)
InChIKeyMCSOQUIJKYBUKS-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.71
Rot. Bonds4

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

5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477493) has the molecular formula C16H10ClFN4O and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477493
Molecular FormulaC16H10ClFN4O
Molecular Weight328.73 g/mol
Exact Mass328.05
IUPAC Name5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C16H10ClFN4O/c17-12-5-11(16-15(8-19)20-22-21-16)6-14(7-12)23-9-10-1-3-13(18)4-2-10/h1-7H,9H2,(H,20,21,22)
InChIKeyMCSOQUIJKYBUKS-UHFFFAOYSA-N
XLogP3.71
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122477493) is 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cl)cc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MCSOQUIJKYBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O/c17-12-5-11(16-15(8-19)20-22-21-16)6-14(7-12)23-9-10-1-3-13(18)4-2-10/h1-7H,9H2,(H,20,21,22).
What are the key properties of 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 328.73 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).