1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C12H16N4O — CID 54884867

IUPAC1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCCOc1ccccc1CNCc1ncn[nH]1
InChIInChI=1S/C12H16N4O/c1-2-17-11-6-4-3-5-10(11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyJVZDJQKREDNOJN-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.49
Rot. Bonds6

About 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 54884867) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID54884867
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCCOc1ccccc1CNCc1ncn[nH]1
InChIInChI=1S/C12H16N4O/c1-2-17-11-6-4-3-5-10(11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyJVZDJQKREDNOJN-UHFFFAOYSA-N
XLogP1.49
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64548140
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
N-[(2-ethoxyphenyl)methyl]-1-[2-(methoxymethyl)phenyl]methanamine
CID 60744247
N-[(2-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588290
1-(2-ethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 63000716
1-(2-ethoxyphenyl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82733206
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885559
N-[(2-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 6462036
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392785
1-(1H-indol-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 62325597
1-(2-ethoxyphenyl)-N-(furan-2-ylmethyl)methanamine
CID 795886
N-[(2-ethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78921714

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 54884867) is 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is CCOc1ccccc1CNCc1ncn[nH]1.
What is the InChIKey of 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is JVZDJQKREDNOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-17-11-6-4-3-5-10(11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16).
What are the key properties of 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 54884867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).