4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C17H14ClN5O — CID 17426625

IUPAC4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnnc2C#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O/c1-11-7-15(16(24)9-22-10-20-21-17(22)8-19)12(2)23(11)14-5-3-13(18)4-6-14/h3-7,10H,9H2,1-2H3
InChIKeyRFEUTBAXPRNBAP-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.09
Rot. Bonds4

About 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 17426625) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID17426625
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnnc2C#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5O/c1-11-7-15(16(24)9-22-10-20-21-17(22)8-19)12(2)23(11)14-5-3-13(18)4-6-14/h3-7,10H,9H2,1-2H3
InChIKeyRFEUTBAXPRNBAP-UHFFFAOYSA-N
XLogP3.09
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 17426625) is 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is Cc1cc(C(=O)Cn2cnnc2C#N)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is RFEUTBAXPRNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-11-7-15(16(24)9-22-10-20-21-17(22)8-19)12(2)23(11)14-5-3-13(18)4-6-14/h3-7,10H,9H2,1-2H3.
What are the key properties of 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 339.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 17426625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).