(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine

C11H19FN4 — CID 129349413

IUPAC(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine
SMILESCCn1ncnc1CN1CCC[C@](C)(F)C1
InChIInChI=1S/C11H19FN4/c1-3-16-10(13-9-14-16)7-15-6-4-5-11(2,12)8-15/h9H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyCPAJVFZGAVVWIR-NSHDSACASA-N
MW226.30 g/mol
LogP1.62
Rot. Bonds3

About (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine

(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine (PubChem CID 129349413) has the molecular formula C11H19FN4 and a molecular weight of 226.30 g/mol. Its IUPAC name is (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine
PubChem CID129349413
Molecular FormulaC11H19FN4
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine
SMILESCCn1ncnc1CN1CCC[C@](C)(F)C1
InChIInChI=1S/C11H19FN4/c1-3-16-10(13-9-14-16)7-15-6-4-5-11(2,12)8-15/h9H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyCPAJVFZGAVVWIR-NSHDSACASA-N
XLogP1.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine?
The IUPAC name of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine (CID 129349413) is (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine?
The canonical SMILES for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine is CCn1ncnc1CN1CCC[C@](C)(F)C1.
What is the InChIKey of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine?
The InChIKey is CPAJVFZGAVVWIR-NSHDSACASA-N. The full InChI is InChI=1S/C11H19FN4/c1-3-16-10(13-9-14-16)7-15-6-4-5-11(2,12)8-15/h9H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine?
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine has a molecular weight of 226.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-3-methylpiperidine is sourced from PubChem (CID 129349413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).