(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine

C9H14F2N4 — CID 162588773

IUPAC(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine
SMILESC/C(=C\N)c1nc(C)nn1CC(C)(F)F
InChIInChI=1S/C9H14F2N4/c1-6(4-12)8-13-7(2)14-15(8)5-9(3,10)11/h4H,5,12H2,1-3H3/b6-4+
InChIKeyXKEQICFVVVUZQF-GQCTYLIASA-N
MW216.24 g/mol
LogP1.56
Rot. Bonds3

About (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine

(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine (PubChem CID 162588773) has the molecular formula C9H14F2N4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine
PubChem CID162588773
Molecular FormulaC9H14F2N4
Molecular Weight216.24 g/mol
Exact Mass216.12
IUPAC Name(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine
SMILESC/C(=C\N)c1nc(C)nn1CC(C)(F)F
InChIInChI=1S/C9H14F2N4/c1-6(4-12)8-13-7(2)14-15(8)5-9(3,10)11/h4H,5,12H2,1-3H3/b6-4+
InChIKeyXKEQICFVVVUZQF-GQCTYLIASA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine?
The IUPAC name of (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine (CID 162588773) is (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine.
What is the SMILES notation for (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine?
The canonical SMILES for (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine is C/C(=C\N)c1nc(C)nn1CC(C)(F)F.
What is the InChIKey of (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine?
The InChIKey is XKEQICFVVVUZQF-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14F2N4/c1-6(4-12)8-13-7(2)14-15(8)5-9(3,10)11/h4H,5,12H2,1-3H3/b6-4+.
What are the key properties of (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine?
(E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine has a molecular weight of 216.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazol-3-yl]prop-1-en-1-amine is sourced from PubChem (CID 162588773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).