1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide

C22H20N4O2S — CID 53111371

IUPAC1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)Nc4cccc(SC)c4)ccc32)c1
InChIInChI=1S/C22H20N4O2S/c1-28-18-7-3-5-15(11-18)14-26-21-10-9-16(12-20(21)24-25-26)22(27)23-17-6-4-8-19(13-17)29-2/h3-13H,14H2,1-2H3,(H,23,27)
InChIKeyKNDJMAODZNMGBY-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.46
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide

1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide (PubChem CID 53111371) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
PubChem CID53111371
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)Nc4cccc(SC)c4)ccc32)c1
InChIInChI=1S/C22H20N4O2S/c1-28-18-7-3-5-15(11-18)14-26-21-10-9-16(12-20(21)24-25-26)22(27)23-17-6-4-8-19(13-17)29-2/h3-13H,14H2,1-2H3,(H,23,27)
InChIKeyKNDJMAODZNMGBY-UHFFFAOYSA-N
XLogP4.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
1-[(3-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzotriazole-5-carboxamide
CID 20973184
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
N-(4-acetylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111154
1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53111343
N-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111169
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111252
N-(3-cyclopentyloxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 30806337

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide (CID 53111371) is 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide is COc1cccc(Cn2nnc3cc(C(=O)Nc4cccc(SC)c4)ccc32)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide?
The InChIKey is KNDJMAODZNMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-18-7-3-5-15(11-18)14-26-21-10-9-16(12-20(21)24-25-26)22(27)23-17-6-4-8-19(13-17)29-2/h3-13H,14H2,1-2H3,(H,23,27).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide?
1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 53111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).