4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

C11H21FN4 — CID 107443489

IUPAC4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCCn1ncnc1CC(F)C(CN)C(C)C
InChIInChI=1S/C11H21FN4/c1-4-16-11(14-7-15-16)5-10(12)9(6-13)8(2)3/h7-10H,4-6,13H2,1-3H3
InChIKeyYMYYGTPEAAIBAO-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.41
Rot. Bonds6

About 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (PubChem CID 107443489) has the molecular formula C11H21FN4 and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
PubChem CID107443489
Molecular FormulaC11H21FN4
Molecular Weight228.31 g/mol
Exact Mass228.18
IUPAC Name4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCCn1ncnc1CC(F)C(CN)C(C)C
InChIInChI=1S/C11H21FN4/c1-4-16-11(14-7-15-16)5-10(12)9(6-13)8(2)3/h7-10H,4-6,13H2,1-3H3
InChIKeyYMYYGTPEAAIBAO-UHFFFAOYSA-N
XLogP1.41
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (CID 107443489) is 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is CCn1ncnc1CC(F)C(CN)C(C)C.
What is the InChIKey of 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The InChIKey is YMYYGTPEAAIBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN4/c1-4-16-11(14-7-15-16)5-10(12)9(6-13)8(2)3/h7-10H,4-6,13H2,1-3H3.
What are the key properties of 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine has a molecular weight of 228.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-1,2,4-triazol-3-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 107443489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).