azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone

C23H26N4O — CID 42240643

IUPACazocan-1-yl-(1-benzhydryltriazol-4-yl)methanone
SMILESO=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCCCCC1
InChIInChI=1S/C23H26N4O/c28-23(26-16-10-2-1-3-11-17-26)21-18-27(25-24-21)22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,22H,1-3,10-11,16-17H2
InChIKeyWPVXZXBNEONGGI-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.32
Rot. Bonds4

About azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone

azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone (PubChem CID 42240643) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(1-benzhydryltriazol-4-yl)methanone
PubChem CID42240643
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Nameazocan-1-yl-(1-benzhydryltriazol-4-yl)methanone
SMILESO=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCCCCC1
InChIInChI=1S/C23H26N4O/c28-23(26-16-10-2-1-3-11-17-26)21-18-27(25-24-21)22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,22H,1-3,10-11,16-17H2
InChIKeyWPVXZXBNEONGGI-UHFFFAOYSA-N
XLogP4.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone?
The IUPAC name of azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone (CID 42240643) is azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone.
What is the SMILES notation for azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone?
The canonical SMILES for azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone is O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone?
The InChIKey is WPVXZXBNEONGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23(26-16-10-2-1-3-11-17-26)21-18-27(25-24-21)22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,22H,1-3,10-11,16-17H2.
What are the key properties of azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone?
azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone has a molecular weight of 374.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(1-benzhydryltriazol-4-yl)methanone is sourced from PubChem (CID 42240643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).