[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C13H18N4OS — CID 63314085

IUPAC[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C13H18N4OS/c1-2-17-12(10-14)15-16-13(17)19-9-8-18-11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3
InChIKeyWECNOFLBVYTGEX-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.93
Rot. Bonds7

About [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314085) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63314085
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C13H18N4OS/c1-2-17-12(10-14)15-16-13(17)19-9-8-18-11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3
InChIKeyWECNOFLBVYTGEX-UHFFFAOYSA-N
XLogP1.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine 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-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313631
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 3731793
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63314085) is [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCOc1ccccc1.
What is the InChIKey of [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WECNOFLBVYTGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-17-12(10-14)15-16-13(17)19-9-8-18-11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3.
What are the key properties of [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 278.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).