N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine

C18H27N5S — CID 71928283

IUPACN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCN(Cc1nnc(C2CC2)n1C)C1CCN(CCc2cccs2)C1
InChIInChI=1S/C18H27N5S/c1-21(13-17-19-20-18(22(17)2)14-5-6-14)15-7-9-23(12-15)10-8-16-4-3-11-24-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3
InChIKeyIJCDFOADCBZDMG-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.50
Rot. Bonds7

About N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine

N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (PubChem CID 71928283) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
PubChem CID71928283
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCN(Cc1nnc(C2CC2)n1C)C1CCN(CCc2cccs2)C1
InChIInChI=1S/C18H27N5S/c1-21(13-17-19-20-18(22(17)2)14-5-6-14)15-7-9-23(12-15)10-8-16-4-3-11-24-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3
InChIKeyIJCDFOADCBZDMG-UHFFFAOYSA-N
XLogP2.50
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (CID 71928283) is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is CN(Cc1nnc(C2CC2)n1C)C1CCN(CCc2cccs2)C1.
What is the InChIKey of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The InChIKey is IJCDFOADCBZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-21(13-17-19-20-18(22(17)2)14-5-6-14)15-7-9-23(12-15)10-8-16-4-3-11-24-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3.
What are the key properties of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine has a molecular weight of 345.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71928283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).