cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate

C17H13N5O2S — CID 9136736

IUPACcyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
SMILESN#CCOC(=O)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C17H13N5O2S/c18-10-11-24-17(23)14-8-4-5-9-15(14)25-12-16-19-20-21-22(16)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyWESVXVBVSFPLQK-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.63
Rot. Bonds6

About cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate

cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate (PubChem CID 9136736) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namecyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
PubChem CID9136736
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Namecyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate
SMILESN#CCOC(=O)c1ccccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C17H13N5O2S/c18-10-11-24-17(23)14-8-4-5-9-15(14)25-12-16-19-20-21-22(16)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyWESVXVBVSFPLQK-UHFFFAOYSA-N
XLogP2.63
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate (CID 9136736) is cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate is N#CCOC(=O)c1ccccc1SCc1nnnn1-c1ccccc1.
What is the InChIKey of cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is WESVXVBVSFPLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c18-10-11-24-17(23)14-8-4-5-9-15(14)25-12-16-19-20-21-22(16)13-6-2-1-3-7-13/h1-9H,11-12H2.
What are the key properties of cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate?
cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 351.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 9136736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).