6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole

C17H13N5O3S — CID 171345014

IUPAC6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIInChI=1S/C17H13N5O3S/c1-25-13-6-7-14-16(8-13)26-17(18-14)15-10-21(20-19-15)9-11-2-4-12(5-3-11)22(23)24/h2-8,10H,9H2,1H3
InChIKeyCERJHNYLZCGEJL-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.52
Rot. Bonds5

About 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole

6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole (PubChem CID 171345014) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole
PubChem CID171345014
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIInChI=1S/C17H13N5O3S/c1-25-13-6-7-14-16(8-13)26-17(18-14)15-10-21(20-19-15)9-11-2-4-12(5-3-11)22(23)24/h2-8,10H,9H2,1H3
InChIKeyCERJHNYLZCGEJL-UHFFFAOYSA-N
XLogP3.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.52
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 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole (CID 171345014) is 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole is COc1ccc2nc(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)sc2c1.
What is the InChIKey of 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole?
The InChIKey is CERJHNYLZCGEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c1-25-13-6-7-14-16(8-13)26-17(18-14)15-10-21(20-19-15)9-11-2-4-12(5-3-11)22(23)24/h2-8,10H,9H2,1H3.
What are the key properties of 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole?
6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole has a molecular weight of 367.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 171345014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).