3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile

C19H14ClFN4 — CID 155966601

IUPAC3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC=C(Cl)CCc1nc(-c2ccc(F)cc2)nn1-c1cccc(C#N)c1
InChIInChI=1S/C19H14ClFN4/c1-13(20)5-10-18-23-19(15-6-8-16(21)9-7-15)24-25(18)17-4-2-3-14(11-17)12-22/h2-4,6-9,11H,1,5,10H2
InChIKeyBYNLYRXZAILYKA-UHFFFAOYSA-N
MW352.80 g/mol
LogP4.63
Rot. Bonds5

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

3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 155966601) has the molecular formula C19H14ClFN4 and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID155966601
Molecular FormulaC19H14ClFN4
Molecular Weight352.80 g/mol
Exact Mass352.09
IUPAC Name3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC=C(Cl)CCc1nc(-c2ccc(F)cc2)nn1-c1cccc(C#N)c1
InChIInChI=1S/C19H14ClFN4/c1-13(20)5-10-18-23-19(15-6-8-16(21)9-7-15)24-25(18)17-4-2-3-14(11-17)12-22/h2-4,6-9,11H,1,5,10H2
InChIKeyBYNLYRXZAILYKA-UHFFFAOYSA-N
XLogP4.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile (CID 155966601) is 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile is C=C(Cl)CCc1nc(-c2ccc(F)cc2)nn1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is BYNLYRXZAILYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4/c1-13(20)5-10-18-23-19(15-6-8-16(21)9-7-15)24-25(18)17-4-2-3-14(11-17)12-22/h2-4,6-9,11H,1,5,10H2.
What are the key properties of 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile?
3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 352.80 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorobut-3-enyl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 155966601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).