azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone

C15H17ClN4O — CID 20973782

IUPACazepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCCCC1
InChIInChI=1S/C15H17ClN4O/c16-12-6-5-7-13(10-12)20-11-14(17-18-20)15(21)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2
InChIKeyNIWPIQKBCQCVJQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.94
Rot. Bonds2

About azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone

azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone (PubChem CID 20973782) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
PubChem CID20973782
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Nameazepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCCCC1
InChIInChI=1S/C15H17ClN4O/c16-12-6-5-7-13(10-12)20-11-14(17-18-20)15(21)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2
InChIKeyNIWPIQKBCQCVJQ-UHFFFAOYSA-N
XLogP2.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone (CID 20973782) is azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone is O=C(c1cn(-c2cccc(Cl)c2)nn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone?
The InChIKey is NIWPIQKBCQCVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-12-6-5-7-13(10-12)20-11-14(17-18-20)15(21)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2.
What are the key properties of azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone?
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone has a molecular weight of 304.78 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 20973782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).