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

C19H16N4O2S — CID 4566380

IUPAC4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
SMILESCc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16N4O2S/c1-15-9-11-17(12-10-15)23-19(20-21-22-23)26-14-6-5-13-25-18(24)16-7-3-2-4-8-16/h2-4,7-12H,13-14H2,1H3
InChIKeyXEKFNXCHWDDAIW-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.92
Rot. Bonds5

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

4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate (PubChem CID 4566380) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
PubChem CID4566380
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
SMILESCc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H16N4O2S/c1-15-9-11-17(12-10-15)23-19(20-21-22-23)26-14-6-5-13-25-18(24)16-7-3-2-4-8-16/h2-4,7-12H,13-14H2,1H3
InChIKeyXEKFNXCHWDDAIW-UHFFFAOYSA-N
XLogP2.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.92
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 2-bromobenzoate
CID 5021957
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-(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-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
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
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
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 benzoate?
The IUPAC name of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate (CID 4566380) is 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate.
What is the SMILES notation for 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate?
The canonical SMILES for 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate is Cc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate?
The InChIKey is XEKFNXCHWDDAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-15-9-11-17(12-10-15)23-19(20-21-22-23)26-14-6-5-13-25-18(24)16-7-3-2-4-8-16/h2-4,7-12H,13-14H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate?
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate has a molecular weight of 364.43 g/mol, XLogP of 2.92, 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 benzoate is sourced from PubChem (CID 4566380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).