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

C17H27N5S — CID 71928256

IUPACN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCc2cccs2)C1
InChIInChI=1S/C17H27N5S/c1-4-22-14(2)18-19-17(22)13-20(3)15-7-9-21(12-15)10-8-16-6-5-11-23-16/h5-6,11,15H,4,7-10,12-13H2,1-3H3
InChIKeyWRCFIPWSMADSDZ-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.42
Rot. Bonds7

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

N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (PubChem CID 71928256) has the molecular formula C17H27N5S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
PubChem CID71928256
Molecular FormulaC17H27N5S
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCc2cccs2)C1
InChIInChI=1S/C17H27N5S/c1-4-22-14(2)18-19-17(22)13-20(3)15-7-9-21(12-15)10-8-16-6-5-11-23-16/h5-6,11,15H,4,7-10,12-13H2,1-3H3
InChIKeyWRCFIPWSMADSDZ-UHFFFAOYSA-N
XLogP2.42
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (CID 71928256) is N-[(4-ethyl-5-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-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is CCn1c(C)nnc1CN(C)C1CCN(CCc2cccs2)C1.
What is the InChIKey of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The InChIKey is WRCFIPWSMADSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-4-22-14(2)18-19-17(22)13-20(3)15-7-9-21(12-15)10-8-16-6-5-11-23-16/h5-6,11,15H,4,7-10,12-13H2,1-3H3.
What are the key properties of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine has a molecular weight of 333.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).