[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone

C19H16N4O3S — CID 3497954

IUPAC[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1
InChIInChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)18(24)23-19(20-12-15-4-3-11-27-15)21-17(22-23)16-5-2-10-26-16/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyZVDZLAPEGMRNLI-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.91
Rot. Bonds6

About [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone

[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 3497954) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID3497954
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1
InChIInChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)18(24)23-19(20-12-15-4-3-11-27-15)21-17(22-23)16-5-2-10-26-16/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyZVDZLAPEGMRNLI-UHFFFAOYSA-N
XLogP3.91
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (CID 3497954) is [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2cccs2)cc1.
What is the InChIKey of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is ZVDZLAPEGMRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)18(24)23-19(20-12-15-4-3-11-27-15)21-17(22-23)16-5-2-10-26-16/h2-11H,12H2,1H3,(H,20,21,22).
What are the key properties of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 380.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3497954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).