1-(3-aminophenyl)-4-methyltetrazol-5-one

C8H9N5O — CID 58287216

IUPAC1-(3-aminophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(N)c2)c1=O
InChIInChI=1S/C8H9N5O/c1-12-8(14)13(11-10-12)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
InChIKeyJJMOPKRXGVDDST-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.45
Rot. Bonds1

About 1-(3-aminophenyl)-4-methyltetrazol-5-one

1-(3-aminophenyl)-4-methyltetrazol-5-one (PubChem CID 58287216) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-methyltetrazol-5-one
PubChem CID58287216
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name1-(3-aminophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(N)c2)c1=O
InChIInChI=1S/C8H9N5O/c1-12-8(14)13(11-10-12)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3
InChIKeyJJMOPKRXGVDDST-UHFFFAOYSA-N
XLogP-0.45
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(3-aminophenyl)-4-methyltetrazol-5-one (CID 58287216) is 1-(3-aminophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(3-aminophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(N)c2)c1=O.
What is the InChIKey of 1-(3-aminophenyl)-4-methyltetrazol-5-one?
The InChIKey is JJMOPKRXGVDDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-12-8(14)13(11-10-12)7-4-2-3-6(9)5-7/h2-5H,9H2,1H3.
What are the key properties of 1-(3-aminophenyl)-4-methyltetrazol-5-one?
1-(3-aminophenyl)-4-methyltetrazol-5-one has a molecular weight of 191.19 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 58287216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).