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

C12H10N4S — CID 134891096

IUPAC1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine
SMILESC/N=C(\c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C12H10N4S/c1-13-12(11-7-4-8-17-11)16-10-6-3-2-5-9(10)14-15-16/h2-8H,1H3/b13-12+
InChIKeySKRYXRRLPPHAAD-OUKQBFOZSA-N
MW242.31 g/mol
LogP2.42
Rot. Bonds1

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

1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine (PubChem CID 134891096) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine
PubChem CID134891096
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine
SMILESC/N=C(\c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C12H10N4S/c1-13-12(11-7-4-8-17-11)16-10-6-3-2-5-9(10)14-15-16/h2-8H,1H3/b13-12+
InChIKeySKRYXRRLPPHAAD-OUKQBFOZSA-N
XLogP2.42
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine?
The IUPAC name of 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine (CID 134891096) is 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine is C/N=C(\c1cccs1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine?
The InChIKey is SKRYXRRLPPHAAD-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H10N4S/c1-13-12(11-7-4-8-17-11)16-10-6-3-2-5-9(10)14-15-16/h2-8H,1H3/b13-12+.
What are the key properties of 1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine?
1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine has a molecular weight of 242.31 g/mol, XLogP of 2.42, 1 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-methyl-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 134891096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).