3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide

C12H9FN6O — CID 56826852

IUPAC3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C12H9FN6O/c13-9-7-8(11(20)14-12-15-17-18-16-12)3-4-10(9)19-5-1-2-6-19/h1-7H,(H2,14,15,16,17,18,20)
InChIKeyVURHIOSNXDOBFR-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.38
Rot. Bonds3

About 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide

3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 56826852) has the molecular formula C12H9FN6O and a molecular weight of 272.24 g/mol. Its IUPAC name is 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide
PubChem CID56826852
Molecular FormulaC12H9FN6O
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C12H9FN6O/c13-9-7-8(11(20)14-12-15-17-18-16-12)3-4-10(9)19-5-1-2-6-19/h1-7H,(H2,14,15,16,17,18,20)
InChIKeyVURHIOSNXDOBFR-UHFFFAOYSA-N
XLogP1.38
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide (CID 56826852) is 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(-n2cccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VURHIOSNXDOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O/c13-9-7-8(11(20)14-12-15-17-18-16-12)3-4-10(9)19-5-1-2-6-19/h1-7H,(H2,14,15,16,17,18,20).
What are the key properties of 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide?
3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 272.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrol-1-yl-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 56826852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).