4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H26N6O — CID 55715972

IUPAC4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1ccc(-n2nc(C)c(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)n2)c(C)c1
InChIInChI=1S/C24H26N6O/c1-17-5-10-22(18(2)15-17)30-26-19(3)23(27-30)24(31)29-12-4-11-28(13-14-29)21-8-6-20(16-25)7-9-21/h5-10,15H,4,11-14H2,1-3H3
InChIKeyLNXBUXRGSOFZSO-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.42
Rot. Bonds3

About 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715972) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715972
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1ccc(-n2nc(C)c(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)n2)c(C)c1
InChIInChI=1S/C24H26N6O/c1-17-5-10-22(18(2)15-17)30-26-19(3)23(27-30)24(31)29-12-4-11-28(13-14-29)21-8-6-20(16-25)7-9-21/h5-10,15H,4,11-14H2,1-3H3
InChIKeyLNXBUXRGSOFZSO-UHFFFAOYSA-N
XLogP3.42
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
4-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720732
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 27049072
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55963242
4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839777
4-[4-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55840032
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone
CID 55360151
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 71252747

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715972) is 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cc1ccc(-n2nc(C)c(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)n2)c(C)c1.
What is the InChIKey of 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is LNXBUXRGSOFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-5-10-22(18(2)15-17)30-26-19(3)23(27-30)24(31)29-12-4-11-28(13-14-29)21-8-6-20(16-25)7-9-21/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).