(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

C12H16N4O — CID 83895252

IUPAC(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyITKUFKLYOYBYKG-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.18
Rot. Bonds5

About (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (PubChem CID 83895252) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
PubChem CID83895252
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyITKUFKLYOYBYKG-UHFFFAOYSA-N
XLogP1.18
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4H-1,2,4-Triazole, 3-methoxy-4-methyl-5-phenyl-
CID 3039312
4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
1-[(3,4-Difluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 45832007
N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine
CID 50969678
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
CID 51084744
N-benzyl-N'-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]sulfamide
CID 56910620
1-[5-(1-benzylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70704966
3-(4-fluorophenyl)-N-(3-methoxypropyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine-11-carboxamide
CID 110201176
2-(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 75415918
(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 137951154
Benzyl(ethyl){[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]methyl}amine
CID 3193414
1-Benzyl-3-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-YL]methyl}urea
CID 6489501

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (CID 83895252) is (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine is CCOc1nnc(CN)n1Cc1ccccc1.
What is the InChIKey of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The InChIKey is ITKUFKLYOYBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3.
What are the key properties of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 83895252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).