N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

C17H15N5O4 — CID 16799177

IUPACN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N5O4/c1-24-13-5-3-12(4-6-13)22-16(19-20-21-22)9-18-17(23)11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyBGVMFZYLAKCDGZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.33
Rot. Bonds5

About N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16799177) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID16799177
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N5O4/c1-24-13-5-3-12(4-6-13)22-16(19-20-21-22)9-18-17(23)11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23)
InChIKeyBGVMFZYLAKCDGZ-UHFFFAOYSA-N
XLogP1.33
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 16799177) is N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-n2nnnc2CNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BGVMFZYLAKCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-24-13-5-3-12(4-6-13)22-16(19-20-21-22)9-18-17(23)11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,18,23).
What are the key properties of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16799177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).