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

C12H12N4O — CID 43289176

IUPAC4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C12H12N4O/c13-8-11-2-4-12(5-3-11)17-7-1-6-16-10-14-9-15-16/h2-5,9-10H,1,6-7H2
InChIKeyBCEXMFSJCDBCBM-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.62
Rot. Bonds5

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

4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile (PubChem CID 43289176) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
PubChem CID43289176
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C12H12N4O/c13-8-11-2-4-12(5-3-11)17-7-1-6-16-10-14-9-15-16/h2-5,9-10H,1,6-7H2
InChIKeyBCEXMFSJCDBCBM-UHFFFAOYSA-N
XLogP1.62
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.62
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

[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
CID 166204348
1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
CID 2199997
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
CID 55237428
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
CID 67791640
[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
CID 66769156
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[2-[2-(4-phenylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199683
4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile
CID 71301072
4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 61036070
1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
CID 24604239

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile (CID 43289176) is 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile?
The InChIKey is BCEXMFSJCDBCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-8-11-2-4-12(5-3-11)17-7-1-6-16-10-14-9-15-16/h2-5,9-10H,1,6-7H2.
What are the key properties of 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile?
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 43289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).