4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine

C9H18N4S — CID 103088367

IUPAC4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine
SMILESCSCCCCNCCn1ccnn1
InChIInChI=1S/C9H18N4S/c1-14-9-3-2-4-10-5-7-13-8-6-11-12-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyUADHZODCRVTXCO-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.01
Rot. Bonds8

About 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine

4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine (PubChem CID 103088367) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine
PubChem CID103088367
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine
SMILESCSCCCCNCCn1ccnn1
InChIInChI=1S/C9H18N4S/c1-14-9-3-2-4-10-5-7-13-8-6-11-12-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyUADHZODCRVTXCO-UHFFFAOYSA-N
XLogP1.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-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

N'-hydroxy-2,2-dimethyl-6-[2-(triazol-1-yl)ethylamino]hexanimidamide
CID 106711569
3-methoxy-3-methyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
CID 103033575
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide
CID 104909015
2-(2-methylpyrazol-3-yl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 103002040
2-[3-(triazol-1-yl)propylamino]ethanesulfonamide
CID 114385172
(2R)-1-[3-(triazol-1-yl)propylamino]propan-2-ol
CID 106932503
N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 113375127
N-[(2-methyltetrazol-5-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 107042671
1-[2-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]ethyl]triazole
CID 106077211
3-(propylamino)-N-[3-(triazol-1-yl)propyl]propane-1-sulfonamide
CID 106076985

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine (CID 103088367) is 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine is CSCCCCNCCn1ccnn1.
What is the InChIKey of 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine?
The InChIKey is UADHZODCRVTXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-14-9-3-2-4-10-5-7-13-8-6-11-12-13/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine?
4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[2-(triazol-1-yl)ethyl]butan-1-amine is sourced from PubChem (CID 103088367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).