2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine

C11H21N5 — CID 107911766

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
SMILESCn1cnc(CCNCCN2CCCC2)n1
InChIInChI=1S/C11H21N5/c1-15-10-13-11(14-15)4-5-12-6-9-16-7-2-3-8-16/h10,12H,2-9H2,1H3
InChIKeyBJHMBXGWSSMKLT-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.04
Rot. Bonds6

About 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine

2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (PubChem CID 107911766) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
PubChem CID107911766
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
SMILESCn1cnc(CCNCCN2CCCC2)n1
InChIInChI=1S/C11H21N5/c1-15-10-13-11(14-15)4-5-12-6-9-16-7-2-3-8-16/h10,12H,2-9H2,1H3
InChIKeyBJHMBXGWSSMKLT-UHFFFAOYSA-N
XLogP0.04
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077668
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pent-3-yn-1-amine
CID 104807269
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 115688654
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclooctanamine
CID 80681774
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propylpiperidin-4-amine
CID 80680846
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 80683038
N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80683214
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
CID 80689611
N-cyclohexyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 80683107

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (CID 107911766) is 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine is Cn1cnc(CCNCCN2CCCC2)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine?
The InChIKey is BJHMBXGWSSMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c1-15-10-13-11(14-15)4-5-12-6-9-16-7-2-3-8-16/h10,12H,2-9H2,1H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine?
2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine has a molecular weight of 223.32 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine is sourced from PubChem (CID 107911766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).