2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine

C12H13F4N5 — CID 133372907

IUPAC2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine
SMILESCC(C)n1cnnc1CCNc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H13F4N5/c1-6(2)21-5-18-20-7(21)3-4-17-10-8(13)11(15)19-12(16)9(10)14/h5-6H,3-4H2,1-2H3,(H,17,19)
InChIKeyXVZPTNIEHSDZEC-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.46
Rot. Bonds5

About 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine

2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine (PubChem CID 133372907) has the molecular formula C12H13F4N5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine
PubChem CID133372907
Molecular FormulaC12H13F4N5
Molecular Weight303.26 g/mol
Exact Mass303.11
IUPAC Name2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine
SMILESCC(C)n1cnnc1CCNc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H13F4N5/c1-6(2)21-5-18-20-7(21)3-4-17-10-8(13)11(15)19-12(16)9(10)14/h5-6H,3-4H2,1-2H3,(H,17,19)
InChIKeyXVZPTNIEHSDZEC-UHFFFAOYSA-N
XLogP2.46
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine (CID 133372907) is 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine is CC(C)n1cnnc1CCNc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine?
The InChIKey is XVZPTNIEHSDZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5/c1-6(2)21-5-18-20-7(21)3-4-17-10-8(13)11(15)19-12(16)9(10)14/h5-6H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine?
2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine has a molecular weight of 303.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine is sourced from PubChem (CID 133372907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).