1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

C9H16FN3O — CID 12774202

IUPAC1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)CF)n1cncn1
InChIInChI=1S/C9H16FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-8,14H,4H2,1-3H3
InChIKeyLKFUCILCEYQYMG-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.20
Rot. Bonds4

About 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 12774202) has the molecular formula C9H16FN3O and a molecular weight of 201.24 g/mol. Its IUPAC name is 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID12774202
Molecular FormulaC9H16FN3O
Molecular Weight201.24 g/mol
Exact Mass201.13
IUPAC Name1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)CF)n1cncn1
InChIInChI=1S/C9H16FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-8,14H,4H2,1-3H3
InChIKeyLKFUCILCEYQYMG-UHFFFAOYSA-N
XLogP1.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (CID 12774202) is 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C(O)C(C)(C)CF)n1cncn1.
What is the InChIKey of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is LKFUCILCEYQYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-8,14H,4H2,1-3H3.
What are the key properties of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 201.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 12774202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).