azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone

C22H24N4O2 — CID 17052391

IUPACazepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCCCCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-13-11-18(12-14-19)26-21(17-9-5-4-6-10-17)23-20(24-26)22(27)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-16H2,1H3
InChIKeyDIIQGWNPMXWDNW-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.96
Rot. Bonds4

About azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone

azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone (PubChem CID 17052391) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
PubChem CID17052391
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameazepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCCCCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-19-13-11-18(12-14-19)26-21(17-9-5-4-6-10-17)23-20(24-26)22(27)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-16H2,1H3
InChIKeyDIIQGWNPMXWDNW-UHFFFAOYSA-N
XLogP3.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
[5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91238533
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 91556055
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 55803622
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 50745622

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone (CID 17052391) is azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone is COc1ccc(-n2nc(C(=O)N3CCCCCC3)nc2-c2ccccc2)cc1.
What is the InChIKey of azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is DIIQGWNPMXWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-19-13-11-18(12-14-19)26-21(17-9-5-4-6-10-17)23-20(24-26)22(27)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-16H2,1H3.
What are the key properties of azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 17052391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).