1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole

C17H20N4OS — CID 72915780

IUPAC1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
SMILESCC(c1ccco1)n1cc(-c2cc(CN3CCCC3)cs2)nn1
InChIInChI=1S/C17H20N4OS/c1-13(16-5-4-8-22-16)21-11-15(18-19-21)17-9-14(12-23-17)10-20-6-2-3-7-20/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyMWBAHXQQCGKHBE-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.80
Rot. Bonds5

About 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole

1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole (PubChem CID 72915780) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole.

Molecular Properties

Compound Name1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
PubChem CID72915780
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
SMILESCC(c1ccco1)n1cc(-c2cc(CN3CCCC3)cs2)nn1
InChIInChI=1S/C17H20N4OS/c1-13(16-5-4-8-22-16)21-11-15(18-19-21)17-9-14(12-23-17)10-20-6-2-3-7-20/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyMWBAHXQQCGKHBE-UHFFFAOYSA-N
XLogP3.80
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The IUPAC name of 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole (CID 72915780) is 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole.
What is the SMILES notation for 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The canonical SMILES for 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole is CC(c1ccco1)n1cc(-c2cc(CN3CCCC3)cs2)nn1.
What is the InChIKey of 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The InChIKey is MWBAHXQQCGKHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-13(16-5-4-8-22-16)21-11-15(18-19-21)17-9-14(12-23-17)10-20-6-2-3-7-20/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3.
What are the key properties of 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole has a molecular weight of 328.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole is sourced from PubChem (CID 72915780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).