5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile

C14H9Cl2N5 — CID 122478797

IUPAC5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccn1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N5/c15-10-4-1-3-9(13(10)16)8-21-6-2-5-12(21)14-11(7-17)18-20-19-14/h1-6H,8H2,(H,18,19,20)
InChIKeyDYYPQXOUNIEFTE-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.50
Rot. Bonds3

About 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile

5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478797) has the molecular formula C14H9Cl2N5 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478797
Molecular FormulaC14H9Cl2N5
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccn1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N5/c15-10-4-1-3-9(13(10)16)8-21-6-2-5-12(21)14-11(7-17)18-20-19-14/h1-6H,8H2,(H,18,19,20)
InChIKeyDYYPQXOUNIEFTE-UHFFFAOYSA-N
XLogP3.50
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
CID 6414800
[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]methanamine
CID 107307260
1-[(2,3-dichlorophenyl)methyl]-4,5-dimethylimidazole
CID 107091792
3-(2,3-dichlorophenyl)-4-[(2,3-dichlorophenyl)methyl]-1,2,4-triazole
CID 16678288
4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile
CID 116818889
1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile
CID 114069167
2-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 103604235
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447293
1-[1-[(2,3-dichlorophenyl)methyl]indol-5-yl]-N-methylmethanamine
CID 107307311
N-[[1-[(2,3-dichlorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107307271

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile (CID 122478797) is 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccn1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is DYYPQXOUNIEFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N5/c15-10-4-1-3-9(13(10)16)8-21-6-2-5-12(21)14-11(7-17)18-20-19-14/h1-6H,8H2,(H,18,19,20).
What are the key properties of 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile?
5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).