N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine

C9H10N4O — CID 726902

IUPACN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccco1
InChIInChI=1S/C9H10N4O/c1-7-11-12-8(2)13(7)10-6-9-4-3-5-14-9/h3-6H,1-2H3
InChIKeyCOBJDQRPMFZRMM-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.37
Rot. Bonds2

About N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine

N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (PubChem CID 726902) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
PubChem CID726902
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccco1
InChIInChI=1S/C9H10N4O/c1-7-11-12-8(2)13(7)10-6-9-4-3-5-14-9/h3-6H,1-2H3
InChIKeyCOBJDQRPMFZRMM-UHFFFAOYSA-N
XLogP1.37
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
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 N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The IUPAC name of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine (CID 726902) is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine.
What is the SMILES notation for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The canonical SMILES for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine is Cc1nnc(C)n1N=Cc1ccco1.
What is the InChIKey of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
The InChIKey is COBJDQRPMFZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-7-11-12-8(2)13(7)10-6-9-4-3-5-14-9/h3-6H,1-2H3.
What are the key properties of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine?
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine has a molecular weight of 190.21 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine is sourced from PubChem (CID 726902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).