6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine

C13H9F10N5 — CID 87299764

IUPAC6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine
SMILESCc1nc(Cn2nc(C(F)(F)C(F)(F)F)nc2C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C13H9F10N5/c1-5-7(24)3-2-6(25-5)4-28-9(11(16,17)13(21,22)23)26-8(27-28)10(14,15)12(18,19)20/h2-3H,4,24H2,1H3
InChIKeySYANKGIKUUCJQA-UHFFFAOYSA-N
MW425.23 g/mol
LogP3.92
Rot. Bonds4

About 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine

6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine (PubChem CID 87299764) has the molecular formula C13H9F10N5 and a molecular weight of 425.23 g/mol. Its IUPAC name is 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine.

Molecular Properties

Compound Name6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine
PubChem CID87299764
Molecular FormulaC13H9F10N5
Molecular Weight425.23 g/mol
Exact Mass425.07
IUPAC Name6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine
SMILESCc1nc(Cn2nc(C(F)(F)C(F)(F)F)nc2C(F)(F)C(F)(F)F)ccc1N
InChIInChI=1S/C13H9F10N5/c1-5-7(24)3-2-6(25-5)4-28-9(11(16,17)13(21,22)23)26-8(27-28)10(14,15)12(18,19)20/h2-3H,4,24H2,1H3
InChIKeySYANKGIKUUCJQA-UHFFFAOYSA-N
XLogP3.92
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine with MolForge

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Related Compounds

2-methyl-6-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyridin-3-amine
CID 91315719
4-[[5-(3-chloro-2-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87300119
4-[[5-[chloro(difluoro)methyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 58370490
3-[[5-(6-chloro-3-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
CID 87299923
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-chloroaniline
CID 87300124
2-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-4-chloroaniline
CID 87299785
4-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-4-yl]methyl]-2-methylaniline
CID 87452435
4-[[1-(difluoromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-methylaniline
CID 87298974
1-[(5-fluoro-6-propan-2-yl-2-pyridinyl)methyl]-3-methylindazol-4-amine
CID 67974573
6-[(4-amino-3-cyclopropylindazol-1-yl)methyl]-2-methylpyridin-3-ol
CID 67251409
2,6-dimethylpyridin-3-amine;ethane
CID 142906419
6-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 114049656

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine?
The IUPAC name of 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine (CID 87299764) is 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine.
What is the SMILES notation for 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine?
The canonical SMILES for 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine is Cc1nc(Cn2nc(C(F)(F)C(F)(F)F)nc2C(F)(F)C(F)(F)F)ccc1N.
What is the InChIKey of 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine?
The InChIKey is SYANKGIKUUCJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F10N5/c1-5-7(24)3-2-6(25-5)4-28-9(11(16,17)13(21,22)23)26-8(27-28)10(14,15)12(18,19)20/h2-3H,4,24H2,1H3.
What are the key properties of 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine?
6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine has a molecular weight of 425.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-methylpyridin-3-amine is sourced from PubChem (CID 87299764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).