1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole

C8H14FN3 — CID 166500647

IUPAC1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCCF
InChIInChI=1S/C8H14FN3/c1-7(2)8-10-6-11-12(8)5-3-4-9/h6-7H,3-5H2,1-2H3
InChIKeyXSOCOVBXXSANAN-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.76
Rot. Bonds4

About 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole

1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 166500647) has the molecular formula C8H14FN3 and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID166500647
Molecular FormulaC8H14FN3
Molecular Weight171.22 g/mol
Exact Mass171.12
IUPAC Name1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCCF
InChIInChI=1S/C8H14FN3/c1-7(2)8-10-6-11-12(8)5-3-4-9/h6-7H,3-5H2,1-2H3
InChIKeyXSOCOVBXXSANAN-UHFFFAOYSA-N
XLogP1.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole (CID 166500647) is 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1ncnn1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XSOCOVBXXSANAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3/c1-7(2)8-10-6-11-12(8)5-3-4-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole?
1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 171.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166500647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).