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

C19H16ClFN4 — CID 15036479

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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Related Compounds

2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
CID 15036493
4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 15036518
4-phenyl-2-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 19910726
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile;1-[2-(2,4-dichlorophenyl)-3-(fluoromethoxy)propyl]-1,2,4-triazole;fluoroform
CID 158122163
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
CID 15390071
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanamide
CID 19956965
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
CID 67877184
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
CID 14699393

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).