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

C22H26FN5OS — CID 55861362

IUPAC5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H26FN5OS/c1-25-21(19-6-3-4-7-20(19)23)24-28(22(25)30)16-26-12-5-13-27(15-14-26)17-8-10-18(29-2)11-9-17/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyNIUNHMSTTCKSAR-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.94
Rot. Bonds5

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

5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 55861362) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID55861362
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1
InChIInChI=1S/C22H26FN5OS/c1-25-21(19-6-3-4-7-20(19)23)24-28(22(25)30)16-26-12-5-13-27(15-14-26)17-8-10-18(29-2)11-9-17/h3-4,6-11H,5,12-16H2,1-2H3
InChIKeyNIUNHMSTTCKSAR-UHFFFAOYSA-N
XLogP3.94
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 55861362) is 5-(2-fluorophenyl)-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-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc(N2CCCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is NIUNHMSTTCKSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-25-21(19-6-3-4-7-20(19)23)24-28(22(25)30)16-26-12-5-13-27(15-14-26)17-8-10-18(29-2)11-9-17/h3-4,6-11H,5,12-16H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 427.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55861362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).