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

C20H18N4O3 — CID 46263811

IUPAC[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(C)o2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-5-8-15(9-6-13)19(25)24-20(21-12-16-10-7-14(2)27-16)22-18(23-24)17-4-3-11-26-17/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyCVOLKGKICQFVJC-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.05
Rot. Bonds5

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

[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 46263811) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID46263811
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(C)o2)cc1
InChIInChI=1S/C20H18N4O3/c1-13-5-8-15(9-6-13)19(25)24-20(21-12-16-10-7-14(2)27-16)22-18(23-24)17-4-3-11-26-17/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyCVOLKGKICQFVJC-UHFFFAOYSA-N
XLogP4.05
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 46263811) is [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccc(C)o2)cc1.
What is the InChIKey of [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is CVOLKGKICQFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-5-8-15(9-6-13)19(25)24-20(21-12-16-10-7-14(2)27-16)22-18(23-24)17-4-3-11-26-17/h3-11H,12H2,1-2H3,(H,21,22,23).
What are the key properties of [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 362.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46263811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).