N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide

C12H12ClFN4O — CID 86822907

IUPACN-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN4O/c13-9-3-4-11(10(14)6-9)17-12(19)2-1-5-18-8-15-7-16-18/h3-4,6-8H,1-2,5H2,(H,17,19)
InChIKeyOAEJKIQQAWTANZ-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.49
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide

N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 86822907) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID86822907
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN4O/c13-9-3-4-11(10(14)6-9)17-12(19)2-1-5-18-8-15-7-16-18/h3-4,6-8H,1-2,5H2,(H,17,19)
InChIKeyOAEJKIQQAWTANZ-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 1477643
N-(4-chlorophenyl)-5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4688406
N-(3,4-dichlorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511453
N-(2-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511818
N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
N-(2,3-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056533
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
1-[5-Chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(2-fluorophenyl)urea
CID 9535399
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
N-(3-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511817

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 86822907) is N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is OAEJKIQQAWTANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-9-3-4-11(10(14)6-9)17-12(19)2-1-5-18-8-15-7-16-18/h3-4,6-8H,1-2,5H2,(H,17,19).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 282.71 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 86822907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).