N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

C10H4F15N5O — CID 172654155

IUPACN-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESNc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H4F15N5O/c11-4(12,1(31)27-3-28-2(26)29-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h(H4,26,27,28,29,30,31)
InChIKeyHPJAHTKUJDSOLO-UHFFFAOYSA-N
MW495.15 g/mol
LogP3.70
Rot. Bonds7

About N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (PubChem CID 172654155) has the molecular formula C10H4F15N5O and a molecular weight of 495.15 g/mol. Its IUPAC name is N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.

Molecular Properties

Compound NameN-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
PubChem CID172654155
Molecular FormulaC10H4F15N5O
Molecular Weight495.15 g/mol
Exact Mass495.02
IUPAC NameN-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESNc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H4F15N5O/c11-4(12,1(31)27-3-28-2(26)29-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h(H4,26,27,28,29,30,31)
InChIKeyHPJAHTKUJDSOLO-UHFFFAOYSA-N
XLogP3.70
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.15
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (CID 172654155) is N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.
What is the SMILES notation for N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The canonical SMILES for N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is Nc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The InChIKey is HPJAHTKUJDSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F15N5O/c11-4(12,1(31)27-3-28-2(26)29-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h(H4,26,27,28,29,30,31).
What are the key properties of N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide has a molecular weight of 495.15 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1H-1,2,4-triazol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is sourced from PubChem (CID 172654155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).