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

C23H25ClN4O2 — CID 9462600

IUPAC[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-16-25-22(26-28(16)19-11-9-18(24)10-12-19)23(29)27-15-5-3-4-6-21(27)17-7-13-20(30-2)14-8-17/h7-14,21H,3-6,15H2,1-2H3/t21-/m0/s1
InChIKeyAQHIEDVFZLKISO-NRFANRHFSA-N
MW424.93 g/mol
LogP5.00
Rot. Bonds4

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

[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 9462600) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID9462600
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-16-25-22(26-28(16)19-11-9-18(24)10-12-19)23(29)27-15-5-3-4-6-21(27)17-7-13-20(30-2)14-8-17/h7-14,21H,3-6,15H2,1-2H3/t21-/m0/s1
InChIKeyAQHIEDVFZLKISO-NRFANRHFSA-N
XLogP5.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 39976399
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
CID 94645487

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 9462600) is [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@@H]2CCCCCN2C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is AQHIEDVFZLKISO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-16-25-22(26-28(16)19-11-9-18(24)10-12-19)23(29)27-15-5-3-4-6-21(27)17-7-13-20(30-2)14-8-17/h7-14,21H,3-6,15H2,1-2H3/t21-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 9462600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).