1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one

C17H16N4OS — CID 91248510

IUPAC1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
SMILESCC(=O)C(Sc1nnnn1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-12-8-10-15(11-9-12)21-17(18-19-20-21)23-16(13(2)22)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyFNPUJXOZKUCGPQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.39
Rot. Bonds5

About 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one

1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one (PubChem CID 91248510) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
PubChem CID91248510
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
SMILESCC(=O)C(Sc1nnnn1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c1-12-8-10-15(11-9-12)21-17(18-19-20-21)23-16(13(2)22)14-6-4-3-5-7-14/h3-11,16H,1-2H3
InChIKeyFNPUJXOZKUCGPQ-UHFFFAOYSA-N
XLogP3.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51299112
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
(2S)-N-(2,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41100980
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
(2S)-N-cyclopropyl-2-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8915841
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2S)-N-(3-acetylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2430883

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The IUPAC name of 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one (CID 91248510) is 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The canonical SMILES for 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one is CC(=O)C(Sc1nnnn1-c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
The InChIKey is FNPUJXOZKUCGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-8-10-15(11-9-12)21-17(18-19-20-21)23-16(13(2)22)14-6-4-3-5-7-14/h3-11,16H,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one?
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one has a molecular weight of 324.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one is sourced from PubChem (CID 91248510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).