5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile

C16H11ClN4O — CID 94939874

IUPAC5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1COc1ccccc1Cl
InChIInChI=1S/C16H11ClN4O/c17-13-8-4-5-9-16(13)22-11-15-14(10-18)19-20-21(15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyMFAOCXCHJFBOMI-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.37
Rot. Bonds4

About 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile

5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile (PubChem CID 94939874) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
PubChem CID94939874
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1COc1ccccc1Cl
InChIInChI=1S/C16H11ClN4O/c17-13-8-4-5-9-16(13)22-11-15-14(10-18)19-20-21(15)12-6-2-1-3-7-12/h1-9H,11H2
InChIKeyMFAOCXCHJFBOMI-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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile (CID 94939874) is 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile is N#Cc1nnn(-c2ccccc2)c1COc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
The InChIKey is MFAOCXCHJFBOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-13-8-4-5-9-16(13)22-11-15-14(10-18)19-20-21(15)12-6-2-1-3-7-12/h1-9H,11H2.
What are the key properties of 5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile?
5-[(2-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-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 94939874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).