5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide

C13H15FN4O2 — CID 169402524

IUPAC5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
SMILESCCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1F
InChIInChI=1S/C13H15FN4O2/c1-2-3-6-20-10-5-4-8(7-9(10)14)11-12(13(15)19)17-18-16-11/h4-5,7H,2-3,6H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyPVPJZSLRQFXABF-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.89
Rot. Bonds6

About 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide

5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide (PubChem CID 169402524) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
PubChem CID169402524
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
SMILESCCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1F
InChIInChI=1S/C13H15FN4O2/c1-2-3-6-20-10-5-4-8(7-9(10)14)11-12(13(15)19)17-18-16-11/h4-5,7H,2-3,6H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyPVPJZSLRQFXABF-UHFFFAOYSA-N
XLogP1.89
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169403048
5-(3,5-difluoro-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402590
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
5-[3-(diethylaminomethyl)-4-propoxyphenyl]-2H-triazole-4-carboxamide
CID 169403131
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide (CID 169402524) is 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide is CCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1F.
What is the InChIKey of 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide?
The InChIKey is PVPJZSLRQFXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-3-6-20-10-5-4-8(7-9(10)14)11-12(13(15)19)17-18-16-11/h4-5,7H,2-3,6H2,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide?
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide has a molecular weight of 278.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).