2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine

C13H18N4O — CID 112518516

IUPAC2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
SMILESCCCOc1ccc(-n2nncc2CCN)cc1
InChIInChI=1S/C13H18N4O/c1-2-9-18-13-5-3-11(4-6-13)17-12(7-8-14)10-15-16-17/h3-6,10H,2,7-9,14H2,1H3
InChIKeyMGQULBLLKYNAFY-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.56
Rot. Bonds6

About 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine

2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine (PubChem CID 112518516) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
PubChem CID112518516
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
SMILESCCCOc1ccc(-n2nncc2CCN)cc1
InChIInChI=1S/C13H18N4O/c1-2-9-18-13-5-3-11(4-6-13)17-12(7-8-14)10-15-16-17/h3-6,10H,2,7-9,14H2,1H3
InChIKeyMGQULBLLKYNAFY-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2-methylpropoxy)phenyl]triazol-4-yl]ethanamine
CID 82199937
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
4-(4-propoxyphenyl)-1,2,4-triazole
CID 91684257
2-[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 82209257
2-(4-propoxyphenyl)ethanamine;hydrochloride
CID 3043938
N-[[3-(4-ethoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107450996
3-(4-hexoxyphenyl)triazole-4-carbaldehyde
CID 82363737
[2-(4-propoxyphenyl)-1H-imidazol-5-yl]methanamine
CID 82463581
2-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95457156
1-(4-propoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 23117996
2-[4-(5-methyltetrazol-1-yl)phenoxy]ethanamine
CID 82512738
1-(4-butylphenyl)-5-(chloromethyl)triazole
CID 56772053

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine (CID 112518516) is 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine is CCCOc1ccc(-n2nncc2CCN)cc1.
What is the InChIKey of 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine?
The InChIKey is MGQULBLLKYNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-9-18-13-5-3-11(4-6-13)17-12(7-8-14)10-15-16-17/h3-6,10H,2,7-9,14H2,1H3.
What are the key properties of 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine?
2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 112518516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).