1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine

C13H11F15N4 — CID 11364193

IUPAC1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCNc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C13H11F15N4/c1-3-4-29-6-30-5(32(2)31-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3,(H,29,31)
InChIKeyUATFQAUZUPOVNP-UHFFFAOYSA-N
MW508.23 g/mol
LogP5.47
Rot. Bonds9

About 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine

1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11364193) has the molecular formula C13H11F15N4 and a molecular weight of 508.23 g/mol. Its IUPAC name is 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine
PubChem CID11364193
Molecular FormulaC13H11F15N4
Molecular Weight508.23 g/mol
Exact Mass508.07
IUPAC Name1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine
SMILESCCCNc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C13H11F15N4/c1-3-4-29-6-30-5(32(2)31-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3,(H,29,31)
InChIKeyUATFQAUZUPOVNP-UHFFFAOYSA-N
XLogP5.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.23
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine with MolForge

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Related Compounds

5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine
CID 11185092
N,1-dimethyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
CID 11202443
3-Methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
CID 11168140
1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-3-pyrrolidin-1-yl-1,2,4-triazole
CID 11168351
N-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazol-3-amine
CID 11443568
[2-Hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
CID 66759898
1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
CID 11294258
N,1-dipropyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 11333814
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,5-dimethyl-1,2,4-triazole
CID 12117501
5-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-1-propyl-1,2,4-triazol-3-amine
CID 29932721
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-propyl-1,2,4-triazol-3-amine
CID 29932736
5-(1,1,2,2,3,3,3-heptafluoropropyl)-N,1-dipropyl-1,2,4-triazol-3-amine
CID 29932741

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine (CID 11364193) is 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine is CCCNc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n(C)n1.
What is the InChIKey of 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is UATFQAUZUPOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F15N4/c1-3-4-29-6-30-5(32(2)31-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h3-4H2,1-2H3,(H,29,31).
What are the key properties of 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine?
1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 508.23 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11364193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).