1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

C17H16N4O2S — CID 18731400

IUPAC1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1ccc(O)c(C(=O)CCSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C17H16N4O2S/c1-12-7-8-15(22)14(11-12)16(23)9-10-24-17-18-19-20-21(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
InChIKeyDFOKRWGDWJHWGZ-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 18731400) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID18731400
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1ccc(O)c(C(=O)CCSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C17H16N4O2S/c1-12-7-8-15(22)14(11-12)16(23)9-10-24-17-18-19-20-21(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
InChIKeyDFOKRWGDWJHWGZ-UHFFFAOYSA-N
XLogP3.04
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol
CID 4219483
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2296263
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
2-(1-phenyltetrazol-5-yl)sulfanyl-1-(2,3,4,6-tetramethylphenyl)ethanone
CID 7762328
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 18731400) is 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is Cc1ccc(O)c(C(=O)CCSc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is DFOKRWGDWJHWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-7-8-15(22)14(11-12)16(23)9-10-24-17-18-19-20-21(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3.
What are the key properties of 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 340.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 18731400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).