ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate

C16H21N3O4S — CID 169261546

IUPACethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(nnn2CCCS(C)(=O)=O)c1C
InChIInChI=1S/C16H21N3O4S/c1-4-23-15(20)9-7-13-6-8-14-16(12(13)2)17-18-19(14)10-5-11-24(3,21)22/h6-9H,4-5,10-11H2,1-3H3/b9-7+
InChIKeyDFGCLSCNRBKINS-VQHVLOKHSA-N
MW351.43 g/mol
LogP1.75
Rot. Bonds7

About ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate

ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate (PubChem CID 169261546) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
PubChem CID169261546
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(nnn2CCCS(C)(=O)=O)c1C
InChIInChI=1S/C16H21N3O4S/c1-4-23-15(20)9-7-13-6-8-14-16(12(13)2)17-18-19(14)10-5-11-24(3,21)22/h6-9H,4-5,10-11H2,1-3H3/b9-7+
InChIKeyDFGCLSCNRBKINS-VQHVLOKHSA-N
XLogP1.75
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate (CID 169261546) is ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(nnn2CCCS(C)(=O)=O)c1C.
What is the InChIKey of ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate?
The InChIKey is DFGCLSCNRBKINS-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-4-23-15(20)9-7-13-6-8-14-16(12(13)2)17-18-19(14)10-5-11-24(3,21)22/h6-9H,4-5,10-11H2,1-3H3/b9-7+.
What are the key properties of ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate?
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate has a molecular weight of 351.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate is sourced from PubChem (CID 169261546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).