1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C15H21N5O — CID 102793046

IUPAC1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cccc(OCCc2nc(N3CCC(N)C3)n[nH]2)c1
InChIInChI=1S/C15H21N5O/c1-11-3-2-4-13(9-11)21-8-6-14-17-15(19-18-14)20-7-5-12(16)10-20/h2-4,9,12H,5-8,10,16H2,1H3,(H,17,18,19)
InChIKeyTWIWTQJOLYRFOV-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.27
Rot. Bonds5

About 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 102793046) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID102793046
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cccc(OCCc2nc(N3CCC(N)C3)n[nH]2)c1
InChIInChI=1S/C15H21N5O/c1-11-3-2-4-13(9-11)21-8-6-14-17-15(19-18-14)20-7-5-12(16)10-20/h2-4,9,12H,5-8,10,16H2,1H3,(H,17,18,19)
InChIKeyTWIWTQJOLYRFOV-UHFFFAOYSA-N
XLogP1.27
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798846
(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
4-[3-(3-aminopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-ol
CID 102793313
1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794233
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793886
1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-methylpiperidin-3-amine
CID 102798984
2-amino-6-[2-(3-methylphenoxy)ethyl]-1H-1,3,5-triazine-4-thione
CID 83241772
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 102793046) is 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is Cc1cccc(OCCc2nc(N3CCC(N)C3)n[nH]2)c1.
What is the InChIKey of 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is TWIWTQJOLYRFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-11-3-2-4-13(9-11)21-8-6-14-17-15(19-18-14)20-7-5-12(16)10-20/h2-4,9,12H,5-8,10,16H2,1H3,(H,17,18,19).
What are the key properties of 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 287.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 102793046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).