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

C18H15N5O3S — CID 171357925

IUPAC6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIInChI=1S/C18H15N5O3S/c1-26-14-6-7-15-17(10-14)27-18(19-15)16-11-22(21-20-16)9-8-12-2-4-13(5-3-12)23(24)25/h2-7,10-11H,8-9H2,1H3
InChIKeyINENUHPJVCAUCN-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.71
Rot. Bonds6

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

6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole (PubChem CID 171357925) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole
PubChem CID171357925
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)sc2c1
InChIInChI=1S/C18H15N5O3S/c1-26-14-6-7-15-17(10-14)27-18(19-15)16-11-22(21-20-16)9-8-12-2-4-13(5-3-12)23(24)25/h2-7,10-11H,8-9H2,1H3
InChIKeyINENUHPJVCAUCN-UHFFFAOYSA-N
XLogP3.71
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.71
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-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole (CID 171357925) is 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole is COc1ccc2nc(-c3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)sc2c1.
What is the InChIKey of 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole?
The InChIKey is INENUHPJVCAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-26-14-6-7-15-17(10-14)27-18(19-15)16-11-22(21-20-16)9-8-12-2-4-13(5-3-12)23(24)25/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole?
6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole has a molecular weight of 381.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 171357925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).