5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole

C16H12N4S — CID 139319476

IUPAC5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
SMILESC=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12
InChIInChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3
InChIKeyBFNZBNJVMTZXMI-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.98
Rot. Bonds2

About 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole

5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole (PubChem CID 139319476) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
PubChem CID139319476
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
SMILESC=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12
InChIInChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3
InChIKeyBFNZBNJVMTZXMI-UHFFFAOYSA-N
XLogP3.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
1-[4-(benzotriazol-1-yl)phenyl]-N-methylmethanimine
CID 134591552
4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053311
2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
CID 155936683
1-(2-ethyl-5-methyl-4-pyridinyl)benzotriazole
CID 129169740
1-(6-ethyl-3-pyridinyl)benzotriazole
CID 71251424
2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 127050985
1-[4-prop-2-enyl-2-(trifluoromethyl)phenyl]benzotriazole
CID 146229284

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole (CID 139319476) is 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole is C=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12.
What is the InChIKey of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The InChIKey is BFNZBNJVMTZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3.
What are the key properties of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole has a molecular weight of 292.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 139319476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).