[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C19H20N4O2 — CID 97126729

IUPAC[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cncn1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C19H20N4O2/c24-19(15-7-3-4-8-16(15)23-14-20-13-21-23)22-11-5-1-2-9-17(22)18-10-6-12-25-18/h3-4,6-8,10,12-14,17H,1-2,5,9,11H2/t17-/m0/s1
InChIKeyUDJOSIQFCJIJGS-KRWDZBQOSA-N
MW336.39 g/mol
LogP3.62
Rot. Bonds3

About [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 97126729) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID97126729
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cncn1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C19H20N4O2/c24-19(15-7-3-4-8-16(15)23-14-20-13-21-23)22-11-5-1-2-9-17(22)18-10-6-12-25-18/h3-4,6-8,10,12-14,17H,1-2,5,9,11H2/t17-/m0/s1
InChIKeyUDJOSIQFCJIJGS-KRWDZBQOSA-N
XLogP3.62
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137038
[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97137037
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
(6-chloropyrazin-2-yl)-[2-(furan-2-yl)azepan-1-yl]methanone
CID 102562615
[2-(furan-2-yl)azepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 70751382
5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
CID 97128769
[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 70768765
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119136063
5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
[2-(furan-2-yl)azepan-1-yl]-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 74231471
10-[2-(furan-2-yl)azepane-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 70783296

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 97126729) is [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccccc1-n1cncn1)N1CCCCC[C@H]1c1ccco1.
What is the InChIKey of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UDJOSIQFCJIJGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-19(15-7-3-4-8-16(15)23-14-20-13-21-23)22-11-5-1-2-9-17(22)18-10-6-12-25-18/h3-4,6-8,10,12-14,17H,1-2,5,9,11H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 336.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 97126729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).