N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide

C7H9F3N4O — CID 79039701

IUPACN-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)2-1-3-11-6(15)5-4-12-14-13-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyWPBCDOBOZHXKBR-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.88
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide

N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide (PubChem CID 79039701) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide
PubChem CID79039701
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC NameN-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)2-1-3-11-6(15)5-4-12-14-13-5/h4H,1-3H2,(H,11,15)(H,12,13,14)
InChIKeyWPBCDOBOZHXKBR-UHFFFAOYSA-N
XLogP0.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide (CID 79039701) is N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide is O=C(NCCCC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide?
The InChIKey is WPBCDOBOZHXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c8-7(9,10)2-1-3-11-6(15)5-4-12-14-13-5/h4H,1-3H2,(H,11,15)(H,12,13,14).
What are the key properties of N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide?
N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide has a molecular weight of 222.17 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 79039701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).