1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one

C8H8ClN5O — CID 166167269

IUPAC1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C8H8ClN5O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3
InChIKeyKXCAZQWLBNRDMV-UHFFFAOYSA-N
MW225.64 g/mol
LogP0.20
Rot. Bonds1

About 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one

1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one (PubChem CID 166167269) has the molecular formula C8H8ClN5O and a molecular weight of 225.64 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one
PubChem CID166167269
Molecular FormulaC8H8ClN5O
Molecular Weight225.64 g/mol
Exact Mass225.04
IUPAC Name1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(N)cc2Cl)c1=O
InChIInChI=1S/C8H8ClN5O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3
InChIKeyKXCAZQWLBNRDMV-UHFFFAOYSA-N
XLogP0.20
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.20
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-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one (CID 166167269) is 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2ccc(N)cc2Cl)c1=O.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one?
The InChIKey is KXCAZQWLBNRDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,10H2,1H3.
What are the key properties of 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one?
1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one has a molecular weight of 225.64 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 166167269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).