[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

C21H18N4O2 — CID 4210923

IUPAC[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c1-15-7-5-10-17(13-15)20(26)25-21(22-14-16-8-3-2-4-9-16)23-19(24-25)18-11-6-12-27-18/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyCOXNSBPRPGWWPC-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.15
Rot. Bonds5

About [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone

[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 4210923) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
PubChem CID4210923
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c1-15-7-5-10-17(13-15)20(26)25-21(22-14-16-8-3-2-4-9-16)23-19(24-25)18-11-6-12-27-18/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyCOXNSBPRPGWWPC-UHFFFAOYSA-N
XLogP4.15
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone (CID 4210923) is [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)c1.
What is the InChIKey of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is COXNSBPRPGWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-15-7-5-10-17(13-15)20(26)25-21(22-14-16-8-3-2-4-9-16)23-19(24-25)18-11-6-12-27-18/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone?
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 358.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 4210923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).