(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C17H20N4O — CID 95761368

IUPAC(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@H](n2cncn2)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H20N4O/c22-16(17(8-9-17)14-5-2-1-3-6-14)20-10-4-7-15(11-20)21-13-18-12-19-21/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1
InChIKeyPIJYONQSWQNFNJ-HNNXBMFYSA-N
MW296.37 g/mol
LogP2.17
Rot. Bonds3

About (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95761368) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95761368
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@H](n2cncn2)C1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H20N4O/c22-16(17(8-9-17)14-5-2-1-3-6-14)20-10-4-7-15(11-20)21-13-18-12-19-21/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1
InChIKeyPIJYONQSWQNFNJ-HNNXBMFYSA-N
XLogP2.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 71876645
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 126946803
[(2R)-1-benzylpyrrolidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100837164
[(1S)-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736781
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95771513
(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95761295
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761462
(2-cyclopentyloxyphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95764975

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95761368) is (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C(N1CCC[C@H](n2cncn2)C1)C1(c2ccccc2)CC1.
What is the InChIKey of (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is PIJYONQSWQNFNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O/c22-16(17(8-9-17)14-5-2-1-3-6-14)20-10-4-7-15(11-20)21-13-18-12-19-21/h1-3,5-6,12-13,15H,4,7-11H2/t15-/m0/s1.
What are the key properties of (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 296.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95761368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).