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2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

C19H16ClFN4 — CID 15036479

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESN#CC(CCc1ccc(F)cc1)(Cn1cncn1)c1cccc(Cl)c1
InChIInChI=1S/C19H16ClFN4/c20-17-3-1-2-16(10-17)19(11-22,12-25-14-23-13-24-25)9-8-15-4-6-18(21)7-5-15/h1-7,10,13-14H,8-9,12H2
InChIKeySJVKAZMVHUEHJJ-UHFFFAOYSA-N
MW354.82 g/mol
LogP4.16
Rot. Bonds6

About 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (PubChem CID 15036479) has the molecular formula C19H16ClFN4 and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
PubChem CID15036479
Molecular FormulaC19H16ClFN4
Molecular Weight354.82 g/mol
Exact Mass354.10
IUPAC Name2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESN#CC(CCc1ccc(F)cc1)(Cn1cncn1)c1cccc(Cl)c1
InChIInChI=1S/C19H16ClFN4/c20-17-3-1-2-16(10-17)19(11-22,12-25-14-23-13-24-25)9-8-15-4-6-18(21)7-5-15/h1-7,10,13-14H,8-9,12H2
InChIKeySJVKAZMVHUEHJJ-UHFFFAOYSA-N
XLogP4.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (CID 15036479) is 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is N#CC(CCc1ccc(F)cc1)(Cn1cncn1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The InChIKey is SJVKAZMVHUEHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4/c20-17-3-1-2-16(10-17)19(11-22,12-25-14-23-13-24-25)9-8-15-4-6-18(21)7-5-15/h1-7,10,13-14H,8-9,12H2.
What are the key properties of 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile has a molecular weight of 354.82 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is sourced from PubChem (CID 15036479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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