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

C13H10F15N3O — CID 11168140

IUPAC3-methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
SMILESCCCn1nc(OC)nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F15N3O/c1-3-4-31-5(29-6(30-31)32-2)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
InChIKeyCYOSXBMPARMLIW-UHFFFAOYSA-N
MW509.21 g/mol
LogP5.53
Rot. Bonds9

About 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

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 (PubChem CID 11168140) has the molecular formula C13H10F15N3O and a molecular weight of 509.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
PubChem CID11168140
Molecular FormulaC13H10F15N3O
Molecular Weight509.21 g/mol
Exact Mass509.06
IUPAC Name3-methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
SMILESCCCn1nc(OC)nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F15N3O/c1-3-4-31-5(29-6(30-31)32-2)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
InChIKeyCYOSXBMPARMLIW-UHFFFAOYSA-N
XLogP5.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.21
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole
CID 11254517
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
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
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
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
3-Methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
CID 11752000
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-4,5-dimethyl-1,2,4-triazole
CID 123138478
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-(Heptafluoropropyl)-3-methoxy-1-propyl-1H-1,2,4-triazole
CID 29932719
1-Butyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 101918497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1nc(OC)nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CYOSXBMPARMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F15N3O/c1-3-4-31-5(29-6(30-31)32-2)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.
What are the key properties of 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?
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 has a molecular weight of 509.21 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).