1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine

C20H18N4S — CID 135050227

IUPAC1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(/N=C(\c2cccs2)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C20H18N4S/c1-13-11-14(2)19(15(3)12-13)21-20(18-9-6-10-25-18)24-17-8-5-4-7-16(17)22-23-24/h4-12H,1-3H3/b21-20+
InChIKeyCSPREVDHOQPJTD-QZQOTICOSA-N
MW346.46 g/mol
LogP5.04
Rot. Bonds2

About 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine

1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine (PubChem CID 135050227) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine
PubChem CID135050227
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(/N=C(\c2cccs2)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C20H18N4S/c1-13-11-14(2)19(15(3)12-13)21-20(18-9-6-10-25-18)24-17-8-5-4-7-16(17)22-23-24/h4-12H,1-3H3/b21-20+
InChIKeyCSPREVDHOQPJTD-QZQOTICOSA-N
XLogP5.04
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.04
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)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine (CID 135050227) is 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine is Cc1cc(C)c(/N=C(\c2cccs2)n2nnc3ccccc32)c(C)c1.
What is the InChIKey of 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine?
The InChIKey is CSPREVDHOQPJTD-QZQOTICOSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-11-14(2)19(15(3)12-13)21-20(18-9-6-10-25-18)24-17-8-5-4-7-16(17)22-23-24/h4-12H,1-3H3/b21-20+.
What are the key properties of 1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine?
1-(benzotriazol-1-yl)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine has a molecular weight of 346.46 g/mol, XLogP of 5.04, 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)-1-thiophen-2-yl-N-(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 135050227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).