1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C21H24N4O4S — CID 24579711

IUPAC1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C21H24N4O4S/c1-13-6-5-7-14(2)20(13)25-21(22-23-24-25)30-12-17(27)11-29-18-9-8-16(15(3)26)10-19(18)28-4/h5-10,17,27H,11-12H2,1-4H3
InChIKeyQAZANMWZKRVPRQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.02
Rot. Bonds9

About 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 24579711) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID24579711
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C21H24N4O4S/c1-13-6-5-7-14(2)20(13)25-21(22-23-24-25)30-12-17(27)11-29-18-9-8-16(15(3)26)10-19(18)28-4/h5-10,17,27H,11-12H2,1-4H3
InChIKeyQAZANMWZKRVPRQ-UHFFFAOYSA-N
XLogP3.02
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579692
1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24579682
1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579831
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
CID 24580259
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
ethyl 4-[3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]benzoate
CID 24579753
1-[4-[2-hydroxy-3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24578316
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1262807

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 24579711) is 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CSc1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is QAZANMWZKRVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-6-5-7-14(2)20(13)25-21(22-23-24-25)30-12-17(27)11-29-18-9-8-16(15(3)26)10-19(18)28-4/h5-10,17,27H,11-12H2,1-4H3.
What are the key properties of 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 428.51 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 24579711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).