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

C16H25N5S — CID 71928516

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCc1nnc(CN(C)C2CCN(CCc3cccs3)C2)n1C
InChIInChI=1S/C16H25N5S/c1-13-17-18-16(20(13)3)12-19(2)14-6-8-21(11-14)9-7-15-5-4-10-22-15/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyQRXRGWFAYDYZBP-UHFFFAOYSA-N
MW319.48 g/mol
LogP1.93
Rot. Bonds6

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (PubChem CID 71928516) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
PubChem CID71928516
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine
SMILESCc1nnc(CN(C)C2CCN(CCc3cccs3)C2)n1C
InChIInChI=1S/C16H25N5S/c1-13-17-18-16(20(13)3)12-19(2)14-6-8-21(11-14)9-7-15-5-4-10-22-15/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyQRXRGWFAYDYZBP-UHFFFAOYSA-N
XLogP1.93
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine (CID 71928516) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is Cc1nnc(CN(C)C2CCN(CCc3cccs3)C2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
The InChIKey is QRXRGWFAYDYZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-13-17-18-16(20(13)3)12-19(2)14-6-8-21(11-14)9-7-15-5-4-10-22-15/h4-5,10,14H,6-9,11-12H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine has a molecular weight of 319.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71928516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).