1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H18N6O — CID 86286656

IUPAC1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H18N6O/c23-15(6-3-7-22-11-17-10-18-22)21-8-12(9-21)16-19-13-4-1-2-5-14(13)20-16/h1-2,4-5,10-12H,3,6-9H2,(H,19,20)
InChIKeyJSSSVWKKRQYDCS-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.56
Rot. Bonds5

About 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 86286656) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID86286656
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H18N6O/c23-15(6-3-7-22-11-17-10-18-22)21-8-12(9-21)16-19-13-4-1-2-5-14(13)20-16/h1-2,4-5,10-12H,3,6-9H2,(H,19,20)
InChIKeyJSSSVWKKRQYDCS-UHFFFAOYSA-N
XLogP1.56
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90505651
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
CID 90648113
2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 35348582
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
CID 108739547
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499
3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1H-quinoxalin-2-one
CID 72902475
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 38372032
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 86286656) is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is JSSSVWKKRQYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c23-15(6-3-7-22-11-17-10-18-22)21-8-12(9-21)16-19-13-4-1-2-5-14(13)20-16/h1-2,4-5,10-12H,3,6-9H2,(H,19,20).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 310.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 86286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).