benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone

C15H13N3O2S — CID 760115

IUPACbenzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H13N3O2S/c1-20-14-9-10(21-2)7-8-11(14)15(19)18-13-6-4-3-5-12(13)16-17-18/h3-9H,1-2H3
InChIKeyKNBMSSLWODJJEI-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.85
Rot. Bonds3

About benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone

benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 760115) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID760115
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namebenzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C15H13N3O2S/c1-20-14-9-10(21-2)7-8-11(14)15(19)18-13-6-4-3-5-12(13)16-17-18/h3-9H,1-2H3
InChIKeyKNBMSSLWODJJEI-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 898930
Benzotriazol-1-yl-(2,6-dimethoxyphenyl)methanone
CID 771947
(E)-1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 5948143
1-(2-(1H-1,2,3-Benzotriazol-1-ylmethoxy)phenyl)ethanone
CID 3279303
1-(1H-benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
1H-benzotriazol-1-yl(3-methoxyphenyl)methanone
CID 5146207
Benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone
CID 166446121
Benzotriazol-1-yl-(5-chloro-2-methoxyphenyl)methanone
CID 879855
N-[3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzotriazol-5-yl]-4-methylsulfanylbenzamide
CID 176419552
N-[1-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzotriazol-5-yl]-4-methylsulfanylbenzamide
CID 176419563
1H-benzotriazol-1-yl(2-ethoxyphenyl)methanone
CID 3418628

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 760115) is benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is KNBMSSLWODJJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-14-9-10(21-2)7-8-11(14)15(19)18-13-6-4-3-5-12(13)16-17-18/h3-9H,1-2H3.
What are the key properties of benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 299.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 760115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).