2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone

C16H14N4O3S — CID 27136129

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C16H14N4O3S/c21-12-6-7-13(14(22)8-12)15(23)10-24-16-17-18-19-20(16)9-11-4-2-1-3-5-11/h1-8,21-22H,9-10H2
InChIKeyPXQASCQWRCDQQN-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.11
Rot. Bonds6

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

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 27136129) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID27136129
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C16H14N4O3S/c21-12-6-7-13(14(22)8-12)15(23)10-24-16-17-18-19-20(16)9-11-4-2-1-3-5-11/h1-8,21-22H,9-10H2
InChIKeyPXQASCQWRCDQQN-UHFFFAOYSA-N
XLogP2.11
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 2392630
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27135865
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
1-benzyl-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47124187
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27136248
2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070293
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone (CID 27136129) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone is O=C(CSc1nnnn1Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is PXQASCQWRCDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-12-6-7-13(14(22)8-12)15(23)10-24-16-17-18-19-20(16)9-11-4-2-1-3-5-11/h1-8,21-22H,9-10H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 342.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 27136129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).