1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione

C18H22N4O2 — CID 121164859

IUPAC1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(n2nccn2)CC1)c1ccccc1
InChIInChI=1S/C18H22N4O2/c23-17(15-5-2-1-3-6-15)7-4-8-18(24)21-13-9-16(10-14-21)22-19-11-12-20-22/h1-3,5-6,11-12,16H,4,7-10,13-14H2
InChIKeyNFQUVQCKNDUNJI-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.49
Rot. Bonds6

About 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione

1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione (PubChem CID 121164859) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione
PubChem CID121164859
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(n2nccn2)CC1)c1ccccc1
InChIInChI=1S/C18H22N4O2/c23-17(15-5-2-1-3-6-15)7-4-8-18(24)21-13-9-16(10-14-21)22-19-11-12-20-22/h1-3,5-6,11-12,16H,4,7-10,13-14H2
InChIKeyNFQUVQCKNDUNJI-UHFFFAOYSA-N
XLogP2.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762
1-(4-cyclopropylidenepiperidin-1-yl)-5-phenylpentane-1,5-dione
CID 121186913
1-phenyl-5-[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pentane-1,5-dione
CID 99983899
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
2-(benzimidazol-1-yl)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164964
3-(2-methoxynaphthalen-1-yl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164888
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
CID 78087224
N-benzhydryl-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165108
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione (CID 121164859) is 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCC(n2nccn2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione?
The InChIKey is NFQUVQCKNDUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-17(15-5-2-1-3-6-15)7-4-8-18(24)21-13-9-16(10-14-21)22-19-11-12-20-22/h1-3,5-6,11-12,16H,4,7-10,13-14H2.
What are the key properties of 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione?
1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione has a molecular weight of 326.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[4-(triazol-2-yl)piperidin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 121164859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).