[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone

C24H29N5O2 — CID 55902501

IUPAC[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3nnn(-c4ccc(C)cc4)c3C)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-18-5-9-21(10-6-18)29-19(2)23(25-26-29)24(30)28-14-4-13-27(15-16-28)17-20-7-11-22(31-3)12-8-20/h5-12H,4,13-17H2,1-3H3
InChIKeyDIKURSBLWOQTAX-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.24
Rot. Bonds5

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone (PubChem CID 55902501) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
PubChem CID55902501
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3nnn(-c4ccc(C)cc4)c3C)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-18-5-9-21(10-6-18)29-19(2)23(25-26-29)24(30)28-14-4-13-27(15-16-28)17-20-7-11-22(31-3)12-8-20/h5-12H,4,13-17H2,1-3H3
InChIKeyDIKURSBLWOQTAX-UHFFFAOYSA-N
XLogP3.24
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone with MolForge

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Related Compounds

[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 112820953
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070083
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78868617
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
CID 110074823
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone (CID 55902501) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3nnn(-c4ccc(C)cc4)c3C)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The InChIKey is DIKURSBLWOQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-18-5-9-21(10-6-18)29-19(2)23(25-26-29)24(30)28-14-4-13-27(15-16-28)17-20-7-11-22(31-3)12-8-20/h5-12H,4,13-17H2,1-3H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 55902501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).