(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C20H22N4O2S — CID 7567048

IUPAC(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C20H22N4O2S/c1-13-5-7-15(3)17(9-13)11-26-19(25)12-27-20-21-22-23-24(20)18-10-14(2)6-8-16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyATXMRBVFRVUDSF-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.73
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 7567048) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID7567048
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C20H22N4O2S/c1-13-5-7-15(3)17(9-13)11-26-19(25)12-27-20-21-22-23-24(20)18-10-14(2)6-8-16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyATXMRBVFRVUDSF-UHFFFAOYSA-N
XLogP3.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581660
(5-chloro-2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8548526
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567192
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567010
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 7567048) is (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is Cc1ccc(C)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is ATXMRBVFRVUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-5-7-15(3)17(9-13)11-26-19(25)12-27-20-21-22-23-24(20)18-10-14(2)6-8-16(18)4/h5-10H,11-12H2,1-4H3.
What are the key properties of (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 382.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 7567048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).