1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole

C14H20N4S — CID 164630701

IUPAC1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole
SMILESCCn1nnc(C)c1CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H20N4S/c1-3-18-13(11(2)15-16-18)10-17-8-4-6-12(17)14-7-5-9-19-14/h5,7,9,12H,3-4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyQMZMCFSMVHUWSS-LBPRGKRZSA-N
MW276.41 g/mol
LogP3.01
Rot. Bonds4

About 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole

1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole (PubChem CID 164630701) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole
PubChem CID164630701
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole
SMILESCCn1nnc(C)c1CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H20N4S/c1-3-18-13(11(2)15-16-18)10-17-8-4-6-12(17)14-7-5-9-19-14/h5,7,9,12H,3-4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyQMZMCFSMVHUWSS-LBPRGKRZSA-N
XLogP3.01
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole?
The IUPAC name of 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole (CID 164630701) is 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole.
What is the SMILES notation for 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole?
The canonical SMILES for 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole is CCn1nnc(C)c1CN1CCC[C@H]1c1cccs1.
What is the InChIKey of 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole?
The InChIKey is QMZMCFSMVHUWSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4S/c1-3-18-13(11(2)15-16-18)10-17-8-4-6-12(17)14-7-5-9-19-14/h5,7,9,12H,3-4,6,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole?
1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole has a molecular weight of 276.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-5-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]triazole is sourced from PubChem (CID 164630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).