4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate

C19H15BrN4O2S — CID 5021957

IUPAC4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
SMILESCc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-14-8-10-15(11-9-14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)16-6-2-3-7-17(16)20/h2-3,6-11H,12-13H2,1H3
InChIKeyVSKHHBOAEYHRGU-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.69
Rot. Bonds5

About 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate

4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate (PubChem CID 5021957) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
PubChem CID5021957
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
SMILESCc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-14-8-10-15(11-9-14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)16-6-2-3-7-17(16)20/h2-3,6-11H,12-13H2,1H3
InChIKeyVSKHHBOAEYHRGU-UHFFFAOYSA-N
XLogP3.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
CID 4042256
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
CID 3872429
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3503575
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
1-(5-bromothiophen-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 9407874
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42067106

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate?
The IUPAC name of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate (CID 5021957) is 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate.
What is the SMILES notation for 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate?
The canonical SMILES for 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate is Cc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate?
The InChIKey is VSKHHBOAEYHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-14-8-10-15(11-9-14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)16-6-2-3-7-17(16)20/h2-3,6-11H,12-13H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate?
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate has a molecular weight of 443.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate is sourced from PubChem (CID 5021957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).