2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone

C17H16N4O2S — CID 649038

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-15-9-7-14(8-10-15)16(22)12-24-17-18-19-20-21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyXZRFUCUFCTYHHL-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.70
Rot. Bonds7

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 649038) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID649038
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-15-9-7-14(8-10-15)16(22)12-24-17-18-19-20-21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyXZRFUCUFCTYHHL-UHFFFAOYSA-N
XLogP2.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone (CID 649038) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is XZRFUCUFCTYHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-15-9-7-14(8-10-15)16(22)12-24-17-18-19-20-21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 340.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 649038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).