(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate

C13H15FN4O3 — CID 55402809

IUPAC(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H15FN4O3/c1-3-6-18-12(15-16-17-18)8-21-13(19)10-5-4-9(20-2)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyIPDXFRAWXNLMRV-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.59
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate

(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate (PubChem CID 55402809) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate
PubChem CID55402809
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H15FN4O3/c1-3-6-18-12(15-16-17-18)8-21-13(19)10-5-4-9(20-2)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyIPDXFRAWXNLMRV-UHFFFAOYSA-N
XLogP1.59
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate (CID 55402809) is (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate is CCCn1nnnc1COC(=O)c1ccc(OC)cc1F.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate?
The InChIKey is IPDXFRAWXNLMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-3-6-18-12(15-16-17-18)8-21-13(19)10-5-4-9(20-2)7-11(10)14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate?
(1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate has a molecular weight of 294.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 55402809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).