[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone

C21H18N4O2 — CID 2972077

IUPAC[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4O2/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyJVHOTIVIJRPBDL-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.15
Rot. Bonds5

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

[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 2972077) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID2972077
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N4O2/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyJVHOTIVIJRPBDL-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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Related Compounds

[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 3974873
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
CID 3419719
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
CID 3916637
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 46263811
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
(4-fluorophenyl)-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4617702
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
(4-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612669

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone (CID 2972077) is [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is JVHOTIVIJRPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-15-9-11-16(12-10-15)19-23-21(22-14-18-8-5-13-27-18)25(24-19)20(26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of [5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone?
[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone 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-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 2972077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).