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

C19H15BrN4O2S — CID 5160454

IUPAC4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
SMILESCc1ccccc1-n1nnnc1SCC#CCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-14-6-2-3-7-17(14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)15-8-10-16(20)11-9-15/h2-3,6-11H,12-13H2,1H3
InChIKeySJYCUVQTIFCXLF-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.69
Rot. Bonds5

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

4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate (PubChem CID 5160454) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate.

Molecular Properties

Compound Name4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
PubChem CID5160454
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
SMILESCc1ccccc1-n1nnnc1SCC#CCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4O2S/c1-14-6-2-3-7-17(14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)15-8-10-16(20)11-9-15/h2-3,6-11H,12-13H2,1H3
InChIKeySJYCUVQTIFCXLF-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

1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
CID 4042256
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
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
methyl 3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 18122103
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7646433
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]acetamide
CID 17394512

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate?
The IUPAC name of 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate (CID 5160454) is 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate.
What is the SMILES notation for 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate?
The canonical SMILES for 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate is Cc1ccccc1-n1nnnc1SCC#CCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate?
The InChIKey is SJYCUVQTIFCXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-14-6-2-3-7-17(14)24-19(21-22-23-24)27-13-5-4-12-26-18(25)15-8-10-16(20)11-9-15/h2-3,6-11H,12-13H2,1H3.
What are the key properties of 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate?
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-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-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate is sourced from PubChem (CID 5160454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).