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

C19H22N4O2 — CID 3916637

IUPAC1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)CC(C)C)n2)cc1
InChIInChI=1S/C19H22N4O2/c1-13(2)11-17(24)23-19(20-12-16-5-4-10-25-16)21-18(22-23)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)
InChIKeyZSZDYCGUDKGUSD-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.14
Rot. Bonds6

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

1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one (PubChem CID 3916637) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
PubChem CID3916637
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(-c2nc(NCc3ccco3)n(C(=O)CC(C)C)n2)cc1
InChIInChI=1S/C19H22N4O2/c1-13(2)11-17(24)23-19(20-12-16-5-4-10-25-16)21-18(22-23)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)
InChIKeyZSZDYCGUDKGUSD-UHFFFAOYSA-N
XLogP4.14
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 2972077
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
CID 3419719
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 3974873
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 46263811
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3535512
1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one
CID 53044252
(4-fluorophenyl)-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4617702
(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 5115113

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one (CID 3916637) is 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one is Cc1ccc(-c2nc(NCc3ccco3)n(C(=O)CC(C)C)n2)cc1.
What is the InChIKey of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The InChIKey is ZSZDYCGUDKGUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13(2)11-17(24)23-19(20-12-16-5-4-10-25-16)21-18(22-23)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one has a molecular weight of 338.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 3916637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).