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

C16H11N5O2S2 — CID 57382659

IUPAC2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H11N5O2S2/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-24-16-17-14-3-1-2-4-15(14)25-16/h1-9H,10H2
InChIKeyPJVFWTUNYWQSSP-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.08
Rot. Bonds5

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

2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382659) has the molecular formula C16H11N5O2S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57382659
Molecular FormulaC16H11N5O2S2
Molecular Weight369.43 g/mol
Exact Mass369.04
IUPAC Name2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H11N5O2S2/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-24-16-17-14-3-1-2-4-15(14)25-16/h1-9H,10H2
InChIKeyPJVFWTUNYWQSSP-UHFFFAOYSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57382659) is 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is PJVFWTUNYWQSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S2/c22-21(23)13-7-5-12(6-8-13)20-9-11(18-19-20)10-24-16-17-14-3-1-2-4-15(14)25-16/h1-9H,10H2.
What are the key properties of 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 369.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).