5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C22H26ClN5OS — CID 55859948

IUPAC5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H26ClN5OS/c1-25-21(17-4-6-18(23)7-5-17)24-28(22(25)30)16-26-12-3-13-27(15-14-26)19-8-10-20(29-2)11-9-19/h4-11H,3,12-16H2,1-2H3
InChIKeyAVQDQMXCOLIGQF-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.45
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 55859948) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID55859948
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H26ClN5OS/c1-25-21(17-4-6-18(23)7-5-17)24-28(22(25)30)16-26-12-3-13-27(15-14-26)19-8-10-20(29-2)11-9-19/h4-11H,3,12-16H2,1-2H3
InChIKeyAVQDQMXCOLIGQF-UHFFFAOYSA-N
XLogP4.45
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.45
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'}

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Related Compounds

5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55860724
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870314
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 17473721

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 55859948) is 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc(N2CCCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is AVQDQMXCOLIGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-25-21(17-4-6-18(23)7-5-17)24-28(22(25)30)16-26-12-3-13-27(15-14-26)19-8-10-20(29-2)11-9-19/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 444.00 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55859948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).