[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate

C19H16N4O2 — CID 166204348

IUPAC[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H16N4O2/c20-12-15-3-5-16(6-4-15)17-7-9-18(10-8-17)25-19(24)2-1-11-23-14-21-13-22-23/h3-10,13-14H,1-2,11H2
InChIKeyKUFHIAIZPAJXPP-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.20
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate

[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 166204348) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
PubChem CID166204348
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCn3cncn3)cc2)cc1
InChIInChI=1S/C19H16N4O2/c20-12-15-3-5-16(6-4-15)17-7-9-18(10-8-17)25-19(24)2-1-11-23-14-21-13-22-23/h3-10,13-14H,1-2,11H2
InChIKeyKUFHIAIZPAJXPP-UHFFFAOYSA-N
XLogP3.20
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
(4-cyanophenyl) 4-bromobutanoate
CID 532372
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
CID 102383764
dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate
CID 56805508
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
CID 60573516
4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
CID 102484228
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
CID 101258067
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate (CID 166204348) is [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate is N#Cc1ccc(-c2ccc(OC(=O)CCCn3cncn3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is KUFHIAIZPAJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-12-15-3-5-16(6-4-15)17-7-9-18(10-8-17)25-19(24)2-1-11-23-14-21-13-22-23/h3-10,13-14H,1-2,11H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate?
[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 332.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 166204348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).