1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

C13H11ClN6O — CID 5341841

IUPAC1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1Cl
InChIInChI=1S/C13H11ClN6O/c1-8-2-3-9(6-11(8)14)12-5-4-10(21-12)7-16-20-13(15)17-18-19-20/h2-7H,1H3,(H2,15,17,19)/b16-7+
InChIKeyOFKQDJWYHFNLMK-FRKPEAEDSA-N
MW302.73 g/mol
LogP2.36
Rot. Bonds3

About 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (PubChem CID 5341841) has the molecular formula C13H11ClN6O and a molecular weight of 302.73 g/mol. Its IUPAC name is 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
PubChem CID5341841
Molecular FormulaC13H11ClN6O
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1Cl
InChIInChI=1S/C13H11ClN6O/c1-8-2-3-9(6-11(8)14)12-5-4-10(21-12)7-16-20-13(15)17-18-19-20/h2-7H,1H3,(H2,15,17,19)/b16-7+
InChIKeyOFKQDJWYHFNLMK-FRKPEAEDSA-N
XLogP2.36
TPSA95.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (CID 5341841) is 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is Cc1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1Cl.
What is the InChIKey of 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The InChIKey is OFKQDJWYHFNLMK-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H11ClN6O/c1-8-2-3-9(6-11(8)14)12-5-4-10(21-12)7-16-20-13(15)17-18-19-20/h2-7H,1H3,(H2,15,17,19)/b16-7+.
What are the key properties of 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine has a molecular weight of 302.73 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 5341841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).