(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C9H12F2N4O — CID 145336249

IUPAC(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(F)(F)C2)n[nH]1
InChIInChI=1S/C9H12F2N4O/c1-6-12-7(14-13-6)8(16)15-4-2-3-9(10,11)5-15/h2-5H2,1H3,(H,12,13,14)
InChIKeyGLPOTMYARQCGET-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.98
Rot. Bonds1

About (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 145336249) has the molecular formula C9H12F2N4O and a molecular weight of 230.22 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID145336249
Molecular FormulaC9H12F2N4O
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(F)(F)C2)n[nH]1
InChIInChI=1S/C9H12F2N4O/c1-6-12-7(14-13-6)8(16)15-4-2-3-9(10,11)5-15/h2-5H2,1H3,(H,12,13,14)
InChIKeyGLPOTMYARQCGET-UHFFFAOYSA-N
XLogP0.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 167933331
(3,3-dimethylazetidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 130825736
3-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxamide
CID 114082419
(5-methyl-1H-1,2,4-triazol-3-yl)-(1,3-oxazinan-3-yl)methanone
CID 130522636
(3-methoxypiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102963897
methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
CID 114009916
(3,3-difluoropiperidin-1-yl)-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone;methane
CID 158430581
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158
(3,3-difluoropiperidin-1-yl)-[4,5-di(propan-2-yl)thiophen-2-yl]methanone
CID 155457670
(3-hydroxy-3-methylpyrrolidin-1-yl)-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
CID 103357589
(3,3-difluoropiperidin-1-yl)-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 121476780

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 145336249) is (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CCCC(F)(F)C2)n[nH]1.
What is the InChIKey of (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is GLPOTMYARQCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O/c1-6-12-7(14-13-6)8(16)15-4-2-3-9(10,11)5-15/h2-5H2,1H3,(H,12,13,14).
What are the key properties of (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 230.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 145336249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).