2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone

C16H14N4OS — CID 656235

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N4OS/c21-15(14-9-5-2-6-10-14)12-22-16-17-18-19-20(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyYCYNKFHVNLIRQK-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.70
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone (PubChem CID 656235) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone
PubChem CID656235
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N4OS/c21-15(14-9-5-2-6-10-14)12-22-16-17-18-19-20(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyYCYNKFHVNLIRQK-UHFFFAOYSA-N
XLogP2.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Benzyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3231631
2-(1-benzyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
CID 562108
1-phenyl-3-(5-phenyl-1H-tetrazol-1-yl)propan-1-one
CID 46890466
2-[[1-(2-Methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone
CID 648820
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3212937
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 653568
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 1383769
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 1383770
1-(4-Fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 1452338
1-Phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 934425

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone (CID 656235) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone is O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone?
The InChIKey is YCYNKFHVNLIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-15(14-9-5-2-6-10-14)12-22-16-17-18-19-20(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone has a molecular weight of 310.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 656235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).