4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole

C9H16N4 — CID 102783739

IUPAC4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCCn1cnnc1C1NCCC1C
InChIInChI=1S/C9H16N4/c1-3-13-6-11-12-9(13)8-7(2)4-5-10-8/h6-8,10H,3-5H2,1-2H3
InChIKeyTVCYQQIULWUACA-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.97
Rot. Bonds2

About 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole

4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole (PubChem CID 102783739) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole
PubChem CID102783739
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCCn1cnnc1C1NCCC1C
InChIInChI=1S/C9H16N4/c1-3-13-6-11-12-9(13)8-7(2)4-5-10-8/h6-8,10H,3-5H2,1-2H3
InChIKeyTVCYQQIULWUACA-UHFFFAOYSA-N
XLogP0.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole (CID 102783739) is 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole is CCn1cnnc1C1NCCC1C.
What is the InChIKey of 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole?
The InChIKey is TVCYQQIULWUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-3-13-6-11-12-9(13)8-7(2)4-5-10-8/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole?
4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole has a molecular weight of 180.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylpyrrolidin-2-yl)-1,2,4-triazole is sourced from PubChem (CID 102783739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).