1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine

C17H12N4S — CID 135050172

IUPAC1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine
SMILESc1ccc(/N=C(\c2cccs2)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H12N4S/c1-2-7-13(8-3-1)18-17(16-11-6-12-22-16)21-15-10-5-4-9-14(15)19-20-21/h1-12H/b18-17+
InChIKeyFMWMXECBWPUTMQ-ISLYRVAYSA-N
MW304.38 g/mol
LogP4.12
Rot. Bonds2

About 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine

1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine (PubChem CID 135050172) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine
PubChem CID135050172
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine
SMILESc1ccc(/N=C(\c2cccs2)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H12N4S/c1-2-7-13(8-3-1)18-17(16-11-6-12-22-16)21-15-10-5-4-9-14(15)19-20-21/h1-12H/b18-17+
InChIKeyFMWMXECBWPUTMQ-ISLYRVAYSA-N
XLogP4.12
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1H-Benzotriazole, 1-thieno(3,4-d)isothiazol-3-yl-, S(sup 1),S(sup 1)-dioxide
CID 3087133
1H-Benzotriazole, 1-(5-phenylthieno(2,3-d)isothiazol-3-yl)-, S(sup 1),S(sup 1)-dioxide
CID 3087146
1H-Benzotriazole, 1-thieno(2,3-d)isothiazol-3-yl-, S(sup 1),S(sup 1)-dioxide
CID 3088743
1-Phenyl-2-(2-thienyl)benzimidazole
CID 19353962
1-[(1S)-2,2-difluoro-1-phenyl-1-thiophen-2-ylethyl]benzotriazole
CID 168330741
(E)-2-(benzotriazol-1-yl)-3-(2-thienyl)prop-2-enenitrile
CID 6474821
1-(5-Methylthiophen-2-yl)benzotriazole
CID 132572983
Lithium 1-(1-phenylsulfanylethyl)benzotriazole
CID 134874496
1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine
CID 134891096
1-(benzotriazol-1-yl)-N-(2-methylpropyl)-1-thiophen-2-ylmethanimine
CID 135050171
1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine
CID 135050227
1-(5-Iodothiophen-2-yl)benzotriazole
CID 139191478

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine?
The IUPAC name of 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine (CID 135050172) is 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine is c1ccc(/N=C(\c2cccs2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine?
The InChIKey is FMWMXECBWPUTMQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H12N4S/c1-2-7-13(8-3-1)18-17(16-11-6-12-22-16)21-15-10-5-4-9-14(15)19-20-21/h1-12H/b18-17+.
What are the key properties of 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine?
1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine has a molecular weight of 304.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 135050172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).