1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

C14H18N4OS — CID 74242563

IUPAC1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC2c2n[nH]c(C)n2)cs1
InChIInChI=1S/C14H18N4OS/c1-9(19)13-6-11(8-20-13)7-18-5-3-4-12(18)14-15-10(2)16-17-14/h6,8,12H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyDRLWRBQVRJCEEK-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 74242563) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID74242563
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC2c2n[nH]c(C)n2)cs1
InChIInChI=1S/C14H18N4OS/c1-9(19)13-6-11(8-20-13)7-18-5-3-4-12(18)14-15-10(2)16-17-14/h6,8,12H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyDRLWRBQVRJCEEK-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 74242563) is 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCCC2c2n[nH]c(C)n2)cs1.
What is the InChIKey of 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is DRLWRBQVRJCEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(19)13-6-11(8-20-13)7-18-5-3-4-12(18)14-15-10(2)16-17-14/h6,8,12H,3-5,7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 290.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 74242563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).