(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C18H21N5O3S — CID 35283063

IUPAC(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C18H21N5O3S/c1-3-4-9-23-17(20-21-22-23)11-26-18(24)14-5-7-16(8-6-14)25-10-15-12-27-13(2)19-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyKOADDSBOOOBEDI-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.17
Rot. Bonds9

About (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 35283063) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID35283063
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCCCn1nnnc1COC(=O)c1ccc(OCc2csc(C)n2)cc1
InChIInChI=1S/C18H21N5O3S/c1-3-4-9-23-17(20-21-22-23)11-26-18(24)14-5-7-16(8-6-14)25-10-15-12-27-13(2)19-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyKOADDSBOOOBEDI-UHFFFAOYSA-N
XLogP3.17
TPSA92.02 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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 35283063) is (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is CCCCn1nnnc1COC(=O)c1ccc(OCc2csc(C)n2)cc1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is KOADDSBOOOBEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-4-9-23-17(20-21-22-23)11-26-18(24)14-5-7-16(8-6-14)25-10-15-12-27-13(2)19-15/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 387.47 g/mol, XLogP of 3.17, 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 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 35283063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).