1-[ethoxy(thiophen-2-yl)methyl]benzotriazole

C13H13N3OS — CID 3742071

IUPAC1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
SMILESCCOC(c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H13N3OS/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16/h3-9,13H,2H2,1H3
InChIKeyHXEGEMACFRZQKO-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.08
Rot. Bonds4

About 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole

1-[ethoxy(thiophen-2-yl)methyl]benzotriazole (PubChem CID 3742071) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
PubChem CID3742071
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
SMILESCCOC(c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H13N3OS/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16/h3-9,13H,2H2,1H3
InChIKeyHXEGEMACFRZQKO-UHFFFAOYSA-N
XLogP3.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
1-[ethoxy-(2-methoxyphenyl)methyl]benzotriazole
CID 3641225
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
lithium 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 10849271
4-[1-(benzotriazol-1-yl)propyl]morpholine
CID 4639790
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The IUPAC name of 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole (CID 3742071) is 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole.
What is the SMILES notation for 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The canonical SMILES for 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole is CCOC(c1cccs1)n1nnc2ccccc21.
What is the InChIKey of 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
The InChIKey is HXEGEMACFRZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-17-13(12-8-5-9-18-12)16-11-7-4-3-6-10(11)14-15-16/h3-9,13H,2H2,1H3.
What are the key properties of 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole?
1-[ethoxy(thiophen-2-yl)methyl]benzotriazole has a molecular weight of 259.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(thiophen-2-yl)methyl]benzotriazole is sourced from PubChem (CID 3742071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).