(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate

C18H17FN4O2 — CID 60541543

IUPAC(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate
SMILESCC(CC(=O)OCc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-13(14-7-9-15(19)10-8-14)11-18(24)25-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyQXJNHLJETZQCMD-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.04
Rot. Bonds6

About (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate

(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate (PubChem CID 60541543) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate
PubChem CID60541543
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate
SMILESCC(CC(=O)OCc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-13(14-7-9-15(19)10-8-14)11-18(24)25-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3
InChIKeyQXJNHLJETZQCMD-UHFFFAOYSA-N
XLogP3.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9264581
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8934004
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
(1-phenyltetrazol-5-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 24530129
(1-phenyltetrazol-5-yl)methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 27751738
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
3-[4-(5-propan-2-yltetrazol-1-yl)phenyl]butanoic acid
CID 104503110
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
CID 79417789

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate (CID 60541543) is (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate is CC(CC(=O)OCc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate?
The InChIKey is QXJNHLJETZQCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-13(14-7-9-15(19)10-8-14)11-18(24)25-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate?
(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate has a molecular weight of 340.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 60541543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).