5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile

C16H11ClN4O — CID 94939856

IUPAC5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O/c17-12-6-8-14(9-7-12)22-11-16-15(10-18)19-20-21(16)13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyPPPCLYYAOPGAFS-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.37
Rot. Bonds4

About 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile

5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile (PubChem CID 94939856) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
PubChem CID94939856
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1COc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O/c17-12-6-8-14(9-7-12)22-11-16-15(10-18)19-20-21(16)13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyPPPCLYYAOPGAFS-UHFFFAOYSA-N
XLogP3.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 54771793
CID 54771793
CID 3065713
CID 3065713
CID 3077669
CID 3077669
CID 3077670
CID 3077670
CID 3077671
CID 3077671
CID 150167024
CID 150167024
CID 177125084
CID 177125084
CID 82196517
CID 82196517
CID 82196805
CID 82196805
CID 82197075
CID 82197075
CID 82197088
CID 82197088
CID 82198956
CID 82198956

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile (CID 94939856) is 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile is N#Cc1nnn(-c2ccccc2)c1COc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The InChIKey is PPPCLYYAOPGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-12-6-8-14(9-7-12)22-11-16-15(10-18)19-20-21(16)13-4-2-1-3-5-13/h1-9H,11H2.
What are the key properties of 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile has a molecular weight of 310.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 94939856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).