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

C18H12ClFN4O2S — CID 4562275

IUPAC4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C18H12ClFN4O2S/c19-14-6-8-16(9-7-14)24-18(21-22-23-24)27-11-2-1-10-26-17(25)13-4-3-5-15(20)12-13/h3-9,12H,10-11H2
InChIKeyHCRGBTAENJPWTB-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.41
Rot. Bonds5

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

4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate (PubChem CID 4562275) 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 3-fluorobenzoate.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
PubChem CID4562275
Molecular FormulaC18H12ClFN4O2S
Molecular Weight402.84 g/mol
Exact Mass402.04
IUPAC Name4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
SMILESO=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C18H12ClFN4O2S/c19-14-6-8-16(9-7-14)24-18(21-22-23-24)27-11-2-1-10-26-17(25)13-4-3-5-15(20)12-13/h3-9,12H,10-11H2
InChIKeyHCRGBTAENJPWTB-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-bromobenzoate
CID 3872429
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
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-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-bromobenzoate
CID 5021957
1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3503575
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 2610379
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
N-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 46377540
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate?
The IUPAC name of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate (CID 4562275) is 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate.
What is the SMILES notation for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate?
The canonical SMILES for 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate is O=C(OCC#CCSc1nnnn1-c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate?
The InChIKey is HCRGBTAENJPWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2S/c19-14-6-8-16(9-7-14)24-18(21-22-23-24)27-11-2-1-10-26-17(25)13-4-3-5-15(20)12-13/h3-9,12H,10-11H2.
What are the key properties of 4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate?
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-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 3-fluorobenzoate is sourced from PubChem (CID 4562275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).