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

C21H21ClN4O — CID 50745653

IUPACazepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)N1CCCCCC1
InChIInChI=1S/C21H21ClN4O/c22-17-10-12-18(13-11-17)26-20(16-8-4-3-5-9-16)23-19(24-26)21(27)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyMKJUJIAQOKBSAU-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.60
Rot. Bonds3

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

azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone (PubChem CID 50745653) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
PubChem CID50745653
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Nameazepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)N1CCCCCC1
InChIInChI=1S/C21H21ClN4O/c22-17-10-12-18(13-11-17)26-20(16-8-4-3-5-9-16)23-19(24-26)21(27)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyMKJUJIAQOKBSAU-UHFFFAOYSA-N
XLogP4.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
(4-chlorophenyl)-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 46555232
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827255
[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 6473283
1-(4-chlorophenyl)-N,N-diethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 1211362
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone (CID 50745653) is azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone is O=C(c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is MKJUJIAQOKBSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-10-12-18(13-11-17)26-20(16-8-4-3-5-9-16)23-19(24-26)21(27)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-15H2.
What are the key properties of azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone?
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 380.88 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 50745653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).