1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

C18H20N4S — CID 164629553

IUPAC1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc(-c2csc(CN3CCC[C@@H]3Cn3cncn3)c2)cc1
InChIInChI=1S/C18H20N4S/c1-2-5-15(6-3-1)16-9-18(23-12-16)11-21-8-4-7-17(21)10-22-14-19-13-20-22/h1-3,5-6,9,12-14,17H,4,7-8,10-11H2/t17-/m1/s1
InChIKeyLJKLAGCEFSYTNO-QGZVFWFLSA-N
MW324.45 g/mol
LogP3.67
Rot. Bonds5

About 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 164629553) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID164629553
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc(-c2csc(CN3CCC[C@@H]3Cn3cncn3)c2)cc1
InChIInChI=1S/C18H20N4S/c1-2-5-15(6-3-1)16-9-18(23-12-16)11-21-8-4-7-17(21)10-22-14-19-13-20-22/h1-3,5-6,9,12-14,17H,4,7-8,10-11H2/t17-/m1/s1
InChIKeyLJKLAGCEFSYTNO-QGZVFWFLSA-N
XLogP3.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 164629553) is 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is c1ccc(-c2csc(CN3CCC[C@@H]3Cn3cncn3)c2)cc1.
What is the InChIKey of 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is LJKLAGCEFSYTNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N4S/c1-2-5-15(6-3-1)16-9-18(23-12-16)11-21-8-4-7-17(21)10-22-14-19-13-20-22/h1-3,5-6,9,12-14,17H,4,7-8,10-11H2/t17-/m1/s1.
What are the key properties of 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 324.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 164629553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).