2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

C19H17N5O2S3 — CID 2392422

IUPAC2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O2S3/c1-2-23-17(12-28-19-20-15-5-3-4-6-16(15)29-19)21-22-18(23)27-11-13-7-9-14(10-8-13)24(25)26/h3-10H,2,11-12H2,1H3
InChIKeyCUKUVAWWLUYYCK-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.40
Rot. Bonds8

About 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 2392422) has the molecular formula C19H17N5O2S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID2392422
Molecular FormulaC19H17N5O2S3
Molecular Weight443.58 g/mol
Exact Mass443.05
IUPAC Name2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCn1c(CSc2nc3ccccc3s2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O2S3/c1-2-23-17(12-28-19-20-15-5-3-4-6-16(15)29-19)21-22-18(23)27-11-13-7-9-14(10-8-13)24(25)26/h3-10H,2,11-12H2,1H3
InChIKeyCUKUVAWWLUYYCK-UHFFFAOYSA-N
XLogP5.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2409328
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
(2R)-2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7895727
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 4811961
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 4810957
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37140323
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 16541636
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (CID 2392422) is 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is CCn1c(CSc2nc3ccccc3s2)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is CUKUVAWWLUYYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S3/c1-2-23-17(12-28-19-20-15-5-3-4-6-16(15)29-19)21-22-18(23)27-11-13-7-9-14(10-8-13)24(25)26/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 443.58 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2392422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).