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

C14H20N4S2 — CID 79222517

IUPAC[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCSc1ccccc1
InChIInChI=1S/C14H20N4S2/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
InChIKeyUDBCRVRMEFJRMU-UHFFFAOYSA-N
MW308.48 g/mol
LogP3.03
Rot. Bonds8

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

[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 79222517) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID79222517
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Name[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCSc1ccccc1
InChIInChI=1S/C14H20N4S2/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
InChIKeyUDBCRVRMEFJRMU-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-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

[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
[5-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79267356
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 63313826
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 55205252

Frequently Asked Questions

What is the IUPAC name of [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 79222517) is [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCCSc1ccccc1.
What is the InChIKey of [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is UDBCRVRMEFJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2/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-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 308.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 79222517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).