4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate

C18H12BrClN4O2S — CID 3872429

IUPAC4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H12BrClN4O2S/c19-14-5-3-4-13(12-14)17(25)26-10-1-2-11-27-18-21-22-23-24(18)16-8-6-15(20)7-9-16/h3-9,12H,10-11H2
InChIKeyAREIYMYWZRCCLJ-UHFFFAOYSA-N
MW463.74 g/mol
LogP4.03
Rot. Bonds5

About 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate (PubChem CID 3872429) has the molecular formula C18H12BrClN4O2S and a molecular weight of 463.74 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
PubChem CID3872429
Molecular FormulaC18H12BrClN4O2S
Molecular Weight463.74 g/mol
Exact Mass461.96
IUPAC Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H12BrClN4O2S/c19-14-5-3-4-13(12-14)17(25)26-10-1-2-11-27-18-21-22-23-24(18)16-8-6-15(20)7-9-16/h3-9,12H,10-11H2
InChIKeyAREIYMYWZRCCLJ-UHFFFAOYSA-N
XLogP4.03
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.74
LogP ≤ 54.03
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-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
CID 4042256
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3503575
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
but-2-ynyl 3-bromobenzoate
CID 71391347
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate?
The IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate (CID 3872429) is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate.
What is the SMILES notation for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate?
The canonical SMILES for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate is O=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate?
The InChIKey is AREIYMYWZRCCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4O2S/c19-14-5-3-4-13(12-14)17(25)26-10-1-2-11-27-18-21-22-23-24(18)16-8-6-15(20)7-9-16/h3-9,12H,10-11H2.
What are the key properties of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate?
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate has a molecular weight of 463.74 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate is sourced from PubChem (CID 3872429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).