5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione

C21H24N4S2 — CID 55860198

IUPAC5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCSCC2)nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H24N4S2/c26-21-24(17-23-12-7-14-27-15-13-23)22-20(16-18-8-3-1-4-9-18)25(21)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeySKSCTNCBIIHBEK-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.39
Rot. Bonds5

About 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione

5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 55860198) has the molecular formula C21H24N4S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID55860198
Molecular FormulaC21H24N4S2
Molecular Weight396.58 g/mol
Exact Mass396.14
IUPAC Name5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCSCC2)nc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H24N4S2/c26-21-24(17-23-12-7-14-27-15-13-23)22-20(16-18-8-3-1-4-9-18)25(21)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeySKSCTNCBIIHBEK-UHFFFAOYSA-N
XLogP4.39
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione (CID 55860198) is 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCSCC2)nc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is SKSCTNCBIIHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c26-21-24(17-23-12-7-14-27-15-13-23)22-20(16-18-8-3-1-4-9-18)25(21)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2.
What are the key properties of 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione?
5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 396.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 55860198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).