N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C11H11N5O3 — CID 60911386

IUPACN-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)c1nn[nH]n1
InChIInChI=1S/C11H11N5O3/c1-6(10-13-15-16-14-10)12-11(17)7-2-3-8-9(4-7)19-5-18-8/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15,16)
InChIKeyRHTQGHBAQSASLS-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.42
Rot. Bonds3

About N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 60911386) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID60911386
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)c1nn[nH]n1
InChIInChI=1S/C11H11N5O3/c1-6(10-13-15-16-14-10)12-11(17)7-2-3-8-9(4-7)19-5-18-8/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15,16)
InChIKeyRHTQGHBAQSASLS-UHFFFAOYSA-N
XLogP0.42
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 60930540
N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 136728385
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 95219990
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110743272

Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 60911386) is N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(NC(=O)c1ccc2c(c1)OCO2)c1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RHTQGHBAQSASLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-6(10-13-15-16-14-10)12-11(17)7-2-3-8-9(4-7)19-5-18-8/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15,16).
What are the key properties of N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 60911386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).