1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine

C12H16N4O — CID 54927768

IUPAC1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1Cn1cncn1
InChIInChI=1S/C12H16N4O/c1-9(13)10-3-4-12(17-2)11(5-10)6-16-8-14-7-15-16/h3-5,7-9H,6,13H2,1-2H3
InChIKeyLDVXRSSCPBMFSC-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.35
Rot. Bonds4

About 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine

1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine (PubChem CID 54927768) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
PubChem CID54927768
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
SMILESCOc1ccc(C(C)N)cc1Cn1cncn1
InChIInChI=1S/C12H16N4O/c1-9(13)10-3-4-12(17-2)11(5-10)6-16-8-14-7-15-16/h3-5,7-9H,6,13H2,1-2H3
InChIKeyLDVXRSSCPBMFSC-UHFFFAOYSA-N
XLogP1.35
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178939
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
N-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 91769308
1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
7-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887902
1-[5-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 91793001
N-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 60861216
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one
CID 60860741

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine (CID 54927768) is 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine is COc1ccc(C(C)N)cc1Cn1cncn1.
What is the InChIKey of 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine?
The InChIKey is LDVXRSSCPBMFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9(13)10-3-4-12(17-2)11(5-10)6-16-8-14-7-15-16/h3-5,7-9H,6,13H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine?
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine is sourced from PubChem (CID 54927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).