3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole

C13H18N4S — CID 94138790

IUPAC3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCc1nnc(CN2CCC[C@@H]2c2ccsc2)n1C
InChIInChI=1S/C13H18N4S/c1-10-14-15-13(16(10)2)8-17-6-3-4-12(17)11-5-7-18-9-11/h5,7,9,12H,3-4,6,8H2,1-2H3/t12-/m1/s1
InChIKeyBWJXKUVULPDRLQ-GFCCVEGCSA-N
MW262.38 g/mol
LogP2.52
Rot. Bonds3

About 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole

3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole (PubChem CID 94138790) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole
PubChem CID94138790
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole
SMILESCc1nnc(CN2CCC[C@@H]2c2ccsc2)n1C
InChIInChI=1S/C13H18N4S/c1-10-14-15-13(16(10)2)8-17-6-3-4-12(17)11-5-7-18-9-11/h5,7,9,12H,3-4,6,8H2,1-2H3/t12-/m1/s1
InChIKeyBWJXKUVULPDRLQ-GFCCVEGCSA-N
XLogP2.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole (CID 94138790) is 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole is Cc1nnc(CN2CCC[C@@H]2c2ccsc2)n1C.
What is the InChIKey of 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole?
The InChIKey is BWJXKUVULPDRLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-14-15-13(16(10)2)8-17-6-3-4-12(17)11-5-7-18-9-11/h5,7,9,12H,3-4,6,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole?
3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole has a molecular weight of 262.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 94138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).