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

C16H20N4O — CID 53013905

IUPACazepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCCCCC1
InChIInChI=1S/C16H20N4O/c21-16(19-9-3-1-2-4-10-19)15-7-5-14(6-8-15)11-20-13-17-12-18-20/h5-8,12-13H,1-4,9-11H2
InChIKeyFZDUCKYYYJFDOR-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.34
Rot. Bonds3

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

azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 53013905) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID53013905
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Nameazepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCCCCC1
InChIInChI=1S/C16H20N4O/c21-16(19-9-3-1-2-4-10-19)15-7-5-14(6-8-15)11-20-13-17-12-18-20/h5-8,12-13H,1-4,9-11H2
InChIKeyFZDUCKYYYJFDOR-UHFFFAOYSA-N
XLogP2.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 53013905) is azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is FZDUCKYYYJFDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16(19-9-3-1-2-4-10-19)15-7-5-14(6-8-15)11-20-13-17-12-18-20/h5-8,12-13H,1-4,9-11H2.
What are the key properties of azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 284.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 53013905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).