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

C14H20N4OS — CID 63314105

IUPAC[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-8-18-13(11-15)16-17-14(18)20-10-9-19-12-6-4-3-5-7-12/h3-7H,2,8-11,15H2,1H3
InChIKeyRIDRGSNMFLTRJE-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.32
Rot. Bonds8

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

[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314105) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314105
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-8-18-13(11-15)16-17-14(18)20-10-9-19-12-6-4-3-5-7-12/h3-7H,2,8-11,15H2,1H3
InChIKeyRIDRGSNMFLTRJE-UHFFFAOYSA-N
XLogP2.32
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
[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
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
[5-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79267356

Frequently Asked Questions

What is the IUPAC name of [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63314105) is [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCCOc1ccccc1.
What is the InChIKey of [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RIDRGSNMFLTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-8-18-13(11-15)16-17-14(18)20-10-9-19-12-6-4-3-5-7-12/h3-7H,2,8-11,15H2,1H3.
What are the key properties of [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 292.41 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).