(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

C18H21N5O3S — CID 55444206

IUPAC(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccccc1SCc1cc(C)no1
InChIInChI=1S/C18H21N5O3S/c1-3-4-9-23-17(19-21-22-23)11-25-18(24)15-7-5-6-8-16(15)27-12-14-10-13(2)20-26-14/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyFWWBILFNQMKEOS-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.42
Rot. Bonds9

About (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (PubChem CID 55444206) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
PubChem CID55444206
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccccc1SCc1cc(C)no1
InChIInChI=1S/C18H21N5O3S/c1-3-4-9-23-17(19-21-22-23)11-25-18(24)15-7-5-6-8-16(15)27-12-14-10-13(2)20-26-14/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyFWWBILFNQMKEOS-UHFFFAOYSA-N
XLogP3.42
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 17488259
(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate
CID 55563378
(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30910565
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444341
(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
CID 55399271
(1-propyltetrazol-5-yl)methyl 5-fluoro-2-methylbenzoate
CID 55472995
(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 9019943
(1-butyltetrazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18123694
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (CID 55444206) is (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is CCCCn1nnnc1COC(=O)c1ccccc1SCc1cc(C)no1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is FWWBILFNQMKEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-4-9-23-17(19-21-22-23)11-25-18(24)15-7-5-6-8-16(15)27-12-14-10-13(2)20-26-14/h5-8,10H,3-4,9,11-12H2,1-2H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 387.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55444206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).