N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine

C13H18N4O — CID 112596730

IUPACN,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
SMILESCCNc1nnc(COc2ccccc2)n1CC
InChIInChI=1S/C13H18N4O/c1-3-14-13-16-15-12(17(13)4-2)10-18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,14,16)
InChIKeyVKCSFGOHKNRBFF-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.31
Rot. Bonds6

About N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine

N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 112596730) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
PubChem CID112596730
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
SMILESCCNc1nnc(COc2ccccc2)n1CC
InChIInChI=1S/C13H18N4O/c1-3-14-13-16-15-12(17(13)4-2)10-18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,14,16)
InChIKeyVKCSFGOHKNRBFF-UHFFFAOYSA-N
XLogP2.31
TPSA51.97 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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
5-bromo-1-ethyl-2-(phenoxymethyl)imidazole
CID 117188584
3,5-bis(phenoxymethyl)-1,2,4-triazol-4-amine
CID 626571
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
N,4-diethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 112596812
4-bromo-1-ethyl-2-(phenoxymethyl)imidazole
CID 117187606
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 11479040
5-methyl-2-(phenoxymethyl)-1-propan-2-ylimidazole
CID 117188585
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1157627
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845

Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine (CID 112596730) is N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine is CCNc1nnc(COc2ccccc2)n1CC.
What is the InChIKey of N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is VKCSFGOHKNRBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-14-13-16-15-12(17(13)4-2)10-18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,14,16).
What are the key properties of N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine?
N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 246.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).