3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine

C13H10ClN5O — CID 4224953

IUPAC3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N=Cc2ccc(-c3cccc(Cl)c3)o2)n[nH]1
InChIInChI=1S/C13H10ClN5O/c14-9-3-1-2-8(6-9)11-5-4-10(20-11)7-16-13-17-12(15)18-19-13/h1-7H,(H3,15,17,18,19)
InChIKeyQNCBANUMUONSAC-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.05
Rot. Bonds3

About 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine

3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 4224953) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID4224953
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N=Cc2ccc(-c3cccc(Cl)c3)o2)n[nH]1
InChIInChI=1S/C13H10ClN5O/c14-9-3-1-2-8(6-9)11-5-4-10(20-11)7-16-13-17-12(15)18-19-13/h1-7H,(H3,15,17,18,19)
InChIKeyQNCBANUMUONSAC-UHFFFAOYSA-N
XLogP3.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine (CID 4224953) is 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine is Nc1nc(N=Cc2ccc(-c3cccc(Cl)c3)o2)n[nH]1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is QNCBANUMUONSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-9-3-1-2-8(6-9)11-5-4-10(20-11)7-16-13-17-12(15)18-19-13/h1-7H,(H3,15,17,18,19).
What are the key properties of 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine?
3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 287.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 4224953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).