ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate

C12H12Cl2N4O3S — CID 1484213

IUPACethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O3S/c1-3-21-11(19)6-22-12-15-16-17-18(12)9-5-10(20-2)8(14)4-7(9)13/h4-5H,3,6H2,1-2H3
InChIKeyBIKHBFQVLOFTAS-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate

ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 1484213) has the molecular formula C12H12Cl2N4O3S and a molecular weight of 363.23 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID1484213
Molecular FormulaC12H12Cl2N4O3S
Molecular Weight363.23 g/mol
Exact Mass362.00
IUPAC Nameethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4O3S/c1-3-21-11(19)6-22-12-15-16-17-18(12)9-5-10(20-2)8(14)4-7(9)13/h4-5H,3,6H2,1-2H3
InChIKeyBIKHBFQVLOFTAS-UHFFFAOYSA-N
XLogP2.63
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate (CID 1484213) is ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate is CCOC(=O)CSc1nnnn1-c1cc(OC)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is BIKHBFQVLOFTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3S/c1-3-21-11(19)6-22-12-15-16-17-18(12)9-5-10(20-2)8(14)4-7(9)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate?
ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 363.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dichloro-5-methoxyphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 1484213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).