5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one

C11H10N8O — CID 139216008

IUPAC5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(/N=N/c2c(N)nc3nn[nH]n3c2=O)c1
InChIInChI=1S/C11H10N8O/c1-6-3-2-4-7(5-6)14-15-8-9(12)13-11-16-17-18-19(11)10(8)20/h2-5H,12H2,1H3,(H,13,16,18)/b15-14+
InChIKeySHHQKQNEJUFWEX-CCEZHUSRSA-N
MW270.26 g/mol
LogP1.12
Rot. Bonds2

About 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one

5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one (PubChem CID 139216008) has the molecular formula C11H10N8O and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
PubChem CID139216008
Molecular FormulaC11H10N8O
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(/N=N/c2c(N)nc3nn[nH]n3c2=O)c1
InChIInChI=1S/C11H10N8O/c1-6-3-2-4-7(5-6)14-15-8-9(12)13-11-16-17-18-19(11)10(8)20/h2-5H,12H2,1H3,(H,13,16,18)/b15-14+
InChIKeySHHQKQNEJUFWEX-CCEZHUSRSA-N
XLogP1.12
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one (CID 139216008) is 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one is Cc1cccc(/N=N/c2c(N)nc3nn[nH]n3c2=O)c1.
What is the InChIKey of 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SHHQKQNEJUFWEX-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10N8O/c1-6-3-2-4-7(5-6)14-15-8-9(12)13-11-16-17-18-19(11)10(8)20/h2-5H,12H2,1H3,(H,13,16,18)/b15-14+.
What are the key properties of 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 270.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(3-methylphenyl)diazenyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 139216008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).