N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide

C16H12FN5O3 — CID 56783724

IUPACN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nnnn1-c1ccc(F)c(NC(=O)c2cccc3c2OCO3)c1
InChIInChI=1S/C16H12FN5O3/c1-9-19-20-21-22(9)10-5-6-12(17)13(7-10)18-16(23)11-3-2-4-14-15(11)25-8-24-14/h2-7H,8H2,1H3,(H,18,23)
InChIKeyXHRDWQGOZGSZCB-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.09
Rot. Bonds3

About N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide

N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 56783724) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID56783724
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC NameN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCc1nnnn1-c1ccc(F)c(NC(=O)c2cccc3c2OCO3)c1
InChIInChI=1S/C16H12FN5O3/c1-9-19-20-21-22(9)10-5-6-12(17)13(7-10)18-16(23)11-3-2-4-14-15(11)25-8-24-14/h2-7H,8H2,1H3,(H,18,23)
InChIKeyXHRDWQGOZGSZCB-UHFFFAOYSA-N
XLogP2.09
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide (CID 56783724) is N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide is Cc1nnnn1-c1ccc(F)c(NC(=O)c2cccc3c2OCO3)c1.
What is the InChIKey of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is XHRDWQGOZGSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c1-9-19-20-21-22(9)10-5-6-12(17)13(7-10)18-16(23)11-3-2-4-14-15(11)25-8-24-14/h2-7H,8H2,1H3,(H,18,23).
What are the key properties of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide?
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 56783724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).