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

C18H28N6 — CID 71872426

IUPACN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCc2ccncc2)C1
InChIInChI=1S/C18H28N6/c1-4-24-15(2)20-21-18(24)14-22(3)17-8-12-23(13-17)11-7-16-5-9-19-10-6-16/h5-6,9-10,17H,4,7-8,11-14H2,1-3H3
InChIKeyJGPKNEDFIWFVRP-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.75
Rot. Bonds7

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

N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine (PubChem CID 71872426) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine
PubChem CID71872426
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCc2ccncc2)C1
InChIInChI=1S/C18H28N6/c1-4-24-15(2)20-21-18(24)14-22(3)17-8-12-23(13-17)11-7-16-5-9-19-10-6-16/h5-6,9-10,17H,4,7-8,11-14H2,1-3H3
InChIKeyJGPKNEDFIWFVRP-UHFFFAOYSA-N
XLogP1.75
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.75
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-pyridin-4-ylethyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine (CID 71872426) is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-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-pyridin-4-ylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine is CCn1c(C)nnc1CN(C)C1CCN(CCc2ccncc2)C1.
What is the InChIKey of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine?
The InChIKey is JGPKNEDFIWFVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-4-24-15(2)20-21-18(24)14-22(3)17-8-12-23(13-17)11-7-16-5-9-19-10-6-16/h5-6,9-10,17H,4,7-8,11-14H2,1-3H3.
What are the key properties of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine?
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-3-amine has a molecular weight of 328.46 g/mol, XLogP of 1.75, 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-pyridin-4-ylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71872426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).