4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile

C19H17FN4O — CID 23215076

IUPAC4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile
SMILESCCC(=O)CC1=NN(c2ccc(C#N)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-2-18(25)11-19-22-24(17-7-3-14(12-21)4-8-17)13-23(19)16-9-5-15(20)6-10-16/h3-10H,2,11,13H2,1H3
InChIKeyIGKPUAMNHKEZFQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile

4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile (PubChem CID 23215076) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile
PubChem CID23215076
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile
SMILESCCC(=O)CC1=NN(c2ccc(C#N)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-2-18(25)11-19-22-24(17-7-3-14(12-21)4-8-17)13-23(19)16-9-5-15(20)6-10-16/h3-10H,2,11,13H2,1H3
InChIKeyIGKPUAMNHKEZFQ-UHFFFAOYSA-N
XLogP3.66
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile (CID 23215076) is 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile is CCC(=O)CC1=NN(c2ccc(C#N)cc2)CN1c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile?
The InChIKey is IGKPUAMNHKEZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-2-18(25)11-19-22-24(17-7-3-14(12-21)4-8-17)13-23(19)16-9-5-15(20)6-10-16/h3-10H,2,11,13H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile?
4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile has a molecular weight of 336.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-(2-oxobutyl)-3H-1,2,4-triazol-2-yl]benzonitrile is sourced from PubChem (CID 23215076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).