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

C14H12N4O2 — CID 828590

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIInChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)13(19)18-14(15)16-12(17-18)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyPGDFFQTZZYUSBF-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.12
Rot. Bonds2

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

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 828590) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID828590
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIInChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)13(19)18-14(15)16-12(17-18)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyPGDFFQTZZYUSBF-UHFFFAOYSA-N
XLogP2.12
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 828590) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is PGDFFQTZZYUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)13(19)18-14(15)16-12(17-18)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 268.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 828590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).