5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile

C15H12ClN5O — CID 94946038

IUPAC5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile
SMILESCc1noc(C)c1Cn1nnc(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O/c1-9-13(10(2)22-19-9)8-21-15(14(7-17)18-20-21)11-4-3-5-12(16)6-11/h3-6H,8H2,1-2H3
InChIKeyLPXXGIPQXUWIOT-UHFFFAOYSA-N
MW313.75 g/mol
LogP3.12
Rot. Bonds3

About 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile

5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile (PubChem CID 94946038) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile
PubChem CID94946038
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile
SMILESCc1noc(C)c1Cn1nnc(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O/c1-9-13(10(2)22-19-9)8-21-15(14(7-17)18-20-21)11-4-3-5-12(16)6-11/h3-6H,8H2,1-2H3
InChIKeyLPXXGIPQXUWIOT-UHFFFAOYSA-N
XLogP3.12
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 94946024
[3-(3-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanamine
CID 82127944
5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135633006
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile (CID 94946038) is 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile is Cc1noc(C)c1Cn1nnc(C#N)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile?
The InChIKey is LPXXGIPQXUWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-9-13(10(2)22-19-9)8-21-15(14(7-17)18-20-21)11-4-3-5-12(16)6-11/h3-6H,8H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile?
5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94946038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).