(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate

C13H13F3N4O3 — CID 55400549

IUPAC(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O3/c1-2-7-20-11(17-18-19-20)8-22-12(21)9-3-5-10(6-4-9)23-13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyQHTZNYBOYSWYDT-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.34
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate

(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate (PubChem CID 55400549) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate
PubChem CID55400549
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O3/c1-2-7-20-11(17-18-19-20)8-22-12(21)9-3-5-10(6-4-9)23-13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyQHTZNYBOYSWYDT-UHFFFAOYSA-N
XLogP2.34
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.34
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 4-(trifluoromethoxy)benzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate (CID 55400549) is (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate is CCCn1nnnc1COC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is QHTZNYBOYSWYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-2-7-20-11(17-18-19-20)8-22-12(21)9-3-5-10(6-4-9)23-13(14,15)16/h3-6H,2,7-8H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate?
(1-propyltetrazol-5-yl)methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 330.27 g/mol, XLogP of 2.34, 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 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 55400549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).