methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate

C19H17FN4O3S — CID 2008964

IUPACmethyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-27-18(26)14-6-10-16(11-7-14)24-19(21-22-23-24)28-12-2-3-17(25)13-4-8-15(20)9-5-13/h4-11H,2-3,12H2,1H3
InChIKeySRJKWYGOVHMETP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.34
Rot. Bonds8

About methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 2008964) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID2008964
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN4O3S/c1-27-18(26)14-6-10-16(11-7-14)24-19(21-22-23-24)28-12-2-3-17(25)13-4-8-15(20)9-5-13/h4-11H,2-3,12H2,1H3
InChIKeySRJKWYGOVHMETP-UHFFFAOYSA-N
XLogP3.34
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-{[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]amino}benzoate
CID 16755848
methyl 4-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755851
methyl 4-[(5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755849
methyl 4-[(5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)amino]benzoate
CID 16755952
methyl 4-({5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755955
4-{5-[(2-fluorobenzyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 700564
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
4-[[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
CID 834173
Methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate
CID 713731
4-(5-Methylsulfanyltetrazol-1-yl)benzoic acid
CID 940731
propyl 4-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
CID 2248039
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate (CID 2008964) is methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is SRJKWYGOVHMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-27-18(26)14-6-10-16(11-7-14)24-19(21-22-23-24)28-12-2-3-17(25)13-4-8-15(20)9-5-13/h4-11H,2-3,12H2,1H3.
What are the key properties of methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 400.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 2008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).