N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide

C6H5F5N4O — CID 175726607

IUPACN-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)(F)C(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-12-4(16)3-13-2-14-15-3/h2H,1H2,(H,12,16)(H,13,14,15)
InChIKeyXZNSZIRJWOKVEN-UHFFFAOYSA-N
MW244.12 g/mol
LogP0.73
Rot. Bonds3

About N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide

N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 175726607) has the molecular formula C6H5F5N4O and a molecular weight of 244.12 g/mol. Its IUPAC name is N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID175726607
Molecular FormulaC6H5F5N4O
Molecular Weight244.12 g/mol
Exact Mass244.04
IUPAC NameN-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCC(F)(F)C(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-12-4(16)3-13-2-14-15-3/h2H,1H2,(H,12,16)(H,13,14,15)
InChIKeyXZNSZIRJWOKVEN-UHFFFAOYSA-N
XLogP0.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-fluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 90793360
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole-3-carbohydrazide
CID 140550095
(3,3-difluoropiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 145336263
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole-3-carboxamide
CID 159716903
4-(2,2,3,3,3-Pentafluoropropyl)-1,2,4-triazole-3-carboxamide
CID 169094234
2-(2,2-Difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175864468
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 29867665
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982689
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61000107
3-amino-N-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62794701

Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide (CID 175726607) is N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide is O=C(NCC(F)(F)C(F)(F)F)c1ncn[nH]1.
What is the InChIKey of N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XZNSZIRJWOKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N4O/c7-5(8,6(9,10)11)1-12-4(16)3-13-2-14-15-3/h2H,1H2,(H,12,16)(H,13,14,15).
What are the key properties of N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 244.12 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 175726607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).