N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide

C12H11FN6O — CID 62952386

IUPACN-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide
SMILESN#Cc1ncn(CCC(=O)Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C12H11FN6O/c13-9-2-1-8(5-10(9)15)17-12(20)3-4-19-7-16-11(6-14)18-19/h1-2,5,7H,3-4,15H2,(H,17,20)
InChIKeyPIIHHFYUYFADNU-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.90
Rot. Bonds4

About N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide

N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide (PubChem CID 62952386) has the molecular formula C12H11FN6O and a molecular weight of 274.26 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide
PubChem CID62952386
Molecular FormulaC12H11FN6O
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC NameN-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide
SMILESN#Cc1ncn(CCC(=O)Nc2ccc(F)c(N)c2)n1
InChIInChI=1S/C12H11FN6O/c13-9-2-1-8(5-10(9)15)17-12(20)3-4-19-7-16-11(6-14)18-19/h1-2,5,7H,3-4,15H2,(H,17,20)
InChIKeyPIIHHFYUYFADNU-UHFFFAOYSA-N
XLogP0.90
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
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CID 62951042
N-(3-amino-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
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N-(3-amino-4-fluorophenyl)-4-pyrazol-1-ylbutanamide
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CID 106548325
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
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CID 81466595
N-(3-amino-4-fluorophenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanamide
CID 16782886
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CID 55131164

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide (CID 62952386) is N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide is N#Cc1ncn(CCC(=O)Nc2ccc(F)c(N)c2)n1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The InChIKey is PIIHHFYUYFADNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O/c13-9-2-1-8(5-10(9)15)17-12(20)3-4-19-7-16-11(6-14)18-19/h1-2,5,7H,3-4,15H2,(H,17,20).
What are the key properties of N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide?
N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide has a molecular weight of 274.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 62952386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).