methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate

C17H16N4O3S — CID 661404

IUPACmethyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-15-6-4-3-5-13(15)11-25-17-18-19-20-21(17)14-9-7-12(8-10-14)16(22)24-2/h3-10H,11H2,1-2H3
InChIKeyQFCITOQUKIFZGA-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate

methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate (PubChem CID 661404) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
PubChem CID661404
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-15-6-4-3-5-13(15)11-25-17-18-19-20-21(17)14-9-7-12(8-10-14)16(22)24-2/h3-10H,11H2,1-2H3
InChIKeyQFCITOQUKIFZGA-UHFFFAOYSA-N
XLogP2.75
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755850
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
Methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate
CID 713731
4-(((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)sulfonyl)methyl)benzoic acid
CID 1266779
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
3-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one
CID 1293242
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911
Cambridge id 6694362
CID 1333190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate (CID 661404) is methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate?
The InChIKey is QFCITOQUKIFZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-15-6-4-3-5-13(15)11-25-17-18-19-20-21(17)14-9-7-12(8-10-14)16(22)24-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate?
methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate has a molecular weight of 356.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 661404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).