4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione

C23H29N5OS — CID 55860724

IUPAC4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3ncn(-c4ccc(C)cc4C)c3=S)CC2)cc1
InChIInChI=1S/C23H29N5OS/c1-18-5-10-22(19(2)15-18)27-16-24-28(23(27)30)17-25-11-4-12-26(14-13-25)20-6-8-21(29-3)9-7-20/h5-10,15-16H,4,11-14,17H2,1-3H3
InChIKeyXVNYPBSDLOYYQX-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.20
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione

4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 55860724) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID55860724
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3ncn(-c4ccc(C)cc4C)c3=S)CC2)cc1
InChIInChI=1S/C23H29N5OS/c1-18-5-10-22(19(2)15-18)27-16-24-28(23(27)30)17-25-11-4-12-26(14-13-25)20-6-8-21(29-3)9-7-20/h5-10,15-16H,4,11-14,17H2,1-3H3
InChIKeyXVNYPBSDLOYYQX-UHFFFAOYSA-N
XLogP4.20
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 18273459
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
5-(cyclohexylamino)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 78904498
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2393421
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione (CID 55860724) is 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is COc1ccc(N2CCCN(Cn3ncn(-c4ccc(C)cc4C)c3=S)CC2)cc1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is XVNYPBSDLOYYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-18-5-10-22(19(2)15-18)27-16-24-28(23(27)30)17-25-11-4-12-26(14-13-25)20-6-8-21(29-3)9-7-20/h5-10,15-16H,4,11-14,17H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione?
4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 423.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55860724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).