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

C10H5F15N4 — CID 11294258

IUPAC1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F15N4/c1-29-2(27-3(26)28-29)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H3,(H2,26,28)
InChIKeyVHHCGZRLWUQIHK-UHFFFAOYSA-N
MW466.15 g/mol
LogP4.23
Rot. Bonds6

About 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

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 (PubChem CID 11294258) has the molecular formula C10H5F15N4 and a molecular weight of 466.15 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)-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)-1,2,4-triazol-3-amine
PubChem CID11294258
Molecular FormulaC10H5F15N4
Molecular Weight466.15 g/mol
Exact Mass466.03
IUPAC Name1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F15N4/c1-29-2(27-3(26)28-29)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H3,(H2,26,28)
InChIKeyVHHCGZRLWUQIHK-UHFFFAOYSA-N
XLogP4.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.15
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Heptafluoropropyl)-N,1-dimethyl-1H-1,2,4-triazol-3-amine
CID 11185092
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
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
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
2-Methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-amine
CID 104605357
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-(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-methyl-1,2,4-triazol-3-amine
CID 29932730

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)-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)-1,2,4-triazol-3-amine (CID 11294258) is 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.
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)-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)-1,2,4-triazol-3-amine is Cn1nc(N)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 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?
The InChIKey is VHHCGZRLWUQIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15N4/c1-29-2(27-3(26)28-29)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H3,(H2,26,28).
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)-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)-1,2,4-triazol-3-amine has a molecular weight of 466.15 g/mol, XLogP of 4.23, 6 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)-1,2,4-triazol-3-amine is sourced from PubChem (CID 11294258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).