benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone

C21H17N3O2S — CID 166446121

IUPACbenzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone
SMILESCOc1ccc(CSc2ccccc2C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-16-12-10-15(11-13-16)14-27-20-9-5-2-6-17(20)21(25)24-19-8-4-3-7-18(19)22-23-24/h2-13H,14H2,1H3
InChIKeyTWJQMHUMPMMNSW-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.42
Rot. Bonds5

About benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone

benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone (PubChem CID 166446121) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone
PubChem CID166446121
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Namebenzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone
SMILESCOc1ccc(CSc2ccccc2C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-16-12-10-15(11-13-16)14-27-20-9-5-2-6-17(20)21(25)24-19-8-4-3-7-18(19)22-23-24/h2-13H,14H2,1H3
InChIKeyTWJQMHUMPMMNSW-UHFFFAOYSA-N
XLogP4.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone (CID 166446121) is benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone is COc1ccc(CSc2ccccc2C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone?
The InChIKey is TWJQMHUMPMMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-26-16-12-10-15(11-13-16)14-27-20-9-5-2-6-17(20)21(25)24-19-8-4-3-7-18(19)22-23-24/h2-13H,14H2,1H3.
What are the key properties of benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone?
benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone has a molecular weight of 375.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[2-[(4-methoxyphenyl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 166446121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).