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

C18H12ClFN4O2S — CID 5196361

IUPAC4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN4O2S/c19-14-5-9-16(10-6-14)24-18(21-22-23-24)27-12-2-1-11-26-17(25)13-3-7-15(20)8-4-13/h3-10H,11-12H2
InChIKeyXEILEGLPNFAUCB-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.41
Rot. Bonds5

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

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate (PubChem CID 5196361) has the molecular formula C18H12ClFN4O2S and a molecular weight of 402.84 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
PubChem CID5196361
Molecular FormulaC18H12ClFN4O2S
Molecular Weight402.84 g/mol
Exact Mass402.04
IUPAC Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN4O2S/c19-14-5-9-16(10-6-14)24-18(21-22-23-24)27-12-2-1-11-26-17(25)13-3-7-15(20)8-4-13/h3-10H,11-12H2
InChIKeyXEILEGLPNFAUCB-UHFFFAOYSA-N
XLogP3.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.41
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-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-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
N-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 46377540
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate
CID 4042256
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175830
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
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
1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate?
The IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate (CID 5196361) is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate.
What is the SMILES notation for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate?
The canonical SMILES for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate is O=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate?
The InChIKey is XEILEGLPNFAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2S/c19-14-5-9-16(10-6-14)24-18(21-22-23-24)27-12-2-1-11-26-17(25)13-3-7-15(20)8-4-13/h3-10H,11-12H2.
What are the key properties of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate?
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate has a molecular weight of 402.84 g/mol, XLogP of 3.41, 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 4-fluorobenzoate is sourced from PubChem (CID 5196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).