(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

C11H18FN5O2 — CID 162278337

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2nc(N)n[nH]2)C[C@H]1F
InChIInChI=1S/C11H18FN5O2/c1-6(2)19-8-3-4-17(5-7(8)12)10(18)9-14-11(13)16-15-9/h6-8H,3-5H2,1-2H3,(H3,13,14,15,16)/t7-,8+/m1/s1
InChIKeyVUNMPFDKFSKDEQ-SFYZADRCSA-N
MW271.30 g/mol
LogP0.36
Rot. Bonds3

About (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (PubChem CID 162278337) has the molecular formula C11H18FN5O2 and a molecular weight of 271.30 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
PubChem CID162278337
Molecular FormulaC11H18FN5O2
Molecular Weight271.30 g/mol
Exact Mass271.14
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2nc(N)n[nH]2)C[C@H]1F
InChIInChI=1S/C11H18FN5O2/c1-6(2)19-8-3-4-17(5-7(8)12)10(18)9-14-11(13)16-15-9/h6-8H,3-5H2,1-2H3,(H3,13,14,15,16)/t7-,8+/m1/s1
InChIKeyVUNMPFDKFSKDEQ-SFYZADRCSA-N
XLogP0.36
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (CID 162278337) is (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is CC(C)O[C@H]1CCN(C(=O)c2nc(N)n[nH]2)C[C@H]1F.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The InChIKey is VUNMPFDKFSKDEQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18FN5O2/c1-6(2)19-8-3-4-17(5-7(8)12)10(18)9-14-11(13)16-15-9/h6-8H,3-5H2,1-2H3,(H3,13,14,15,16)/t7-,8+/m1/s1.
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone has a molecular weight of 271.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 162278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).