4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate

C19H15BrN4O2S — CID 4042256

IUPAC4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC#CCSc2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H15BrN4O2S/c1-14-5-4-6-15(13-14)18(25)26-11-2-3-12-27-19-21-22-23-24(19)17-9-7-16(20)8-10-17/h4-10,13H,11-12H2,1H3
InChIKeyLXNPWCNDURXYIT-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.69
Rot. Bonds5

About 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate

4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate (PubChem CID 4042256) has the molecular formula C19H15BrN4O2S and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
PubChem CID4042256
Molecular FormulaC19H15BrN4O2S
Molecular Weight443.33 g/mol
Exact Mass442.01
IUPAC Name4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC#CCSc2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C19H15BrN4O2S/c1-14-5-4-6-15(13-14)18(25)26-11-2-3-12-27-19-21-22-23-24(19)17-9-7-16(20)8-10-17/h4-10,13H,11-12H2,1H3
InChIKeyLXNPWCNDURXYIT-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-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
CID 3872429
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
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-fluorobenzoate
CID 4562275
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
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
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate?
The IUPAC name of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate (CID 4042256) is 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate.
What is the SMILES notation for 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate?
The canonical SMILES for 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate is Cc1cccc(C(=O)OCC#CCSc2nnnn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate?
The InChIKey is LXNPWCNDURXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S/c1-14-5-4-6-15(13-14)18(25)26-11-2-3-12-27-19-21-22-23-24(19)17-9-7-16(20)8-10-17/h4-10,13H,11-12H2,1H3.
What are the key properties of 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate?
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate 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-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate is sourced from PubChem (CID 4042256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).