3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile

C14H14Cl2N4O — CID 10568043

IUPAC3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile
SMILESN#CCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-17)7-20-10-18-9-19-20/h2-3,6,9-11H,1,5,7-8H2
InChIKeyKPPBDKJNTNUFHY-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile

3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile (PubChem CID 10568043) has the molecular formula C14H14Cl2N4O and a molecular weight of 325.20 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile
PubChem CID10568043
Molecular FormulaC14H14Cl2N4O
Molecular Weight325.20 g/mol
Exact Mass324.05
IUPAC Name3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile
SMILESN#CCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-17)7-20-10-18-9-19-20/h2-3,6,9-11H,1,5,7-8H2
InChIKeyKPPBDKJNTNUFHY-UHFFFAOYSA-N
XLogP3.30
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dichlorophenyl)-3-(2,2-difluoroethoxy)propyl]-1,2,4-triazole
CID 58921762
1-[2-(2,4-dichlorophenyl)-3-[(E)-3-phenylprop-2-enoxy]propyl]-1,2,4-triazole
CID 10572328
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981
1-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)propyl]-1,2,4-triazole;nitric acid
CID 70453607
N-benzyl-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23635099
1-[2-(2,4-dichlorophenyl)-4-methylpentyl]-1,2,4-triazole;nitric acid
CID 70453532
N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 23634861
5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol
CID 145097088
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
2-[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethoxy]butan-1-ol
CID 89492984
1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole
CID 23213337
1-[2-(2,4-dichlorophenyl)-2-ethoxyethyl]-1,2,4-triazole;nitric acid
CID 70453630

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile (CID 10568043) is 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile is N#CCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile?
The InChIKey is KPPBDKJNTNUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-17)7-20-10-18-9-19-20/h2-3,6,9-11H,1,5,7-8H2.
What are the key properties of 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile?
3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile has a molecular weight of 325.20 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propanenitrile is sourced from PubChem (CID 10568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).