N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine

C11H22N4S — CID 104604121

IUPACN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
SMILESCCCCCCNCCSc1ncnn1C
InChIInChI=1S/C11H22N4S/c1-3-4-5-6-7-12-8-9-16-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3
InChIKeyFFAWQTSKVWLSHT-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.08
Rot. Bonds9

About N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine

N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine (PubChem CID 104604121) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
PubChem CID104604121
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
SMILESCCCCCCNCCSc1ncnn1C
InChIInChI=1S/C11H22N4S/c1-3-4-5-6-7-12-8-9-16-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3
InChIKeyFFAWQTSKVWLSHT-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-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

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 104604117
2-(3-Octadecylsulfanyl-1,2,4-triazol-4-yl)piperidine
CID 20382679
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-amine
CID 43530546
N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47115997
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
CID 55092580
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 61386350
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylpropan-1-amine
CID 61386351
N-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 61386354
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-2-amine
CID 61386368
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine
CID 61386369
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 61386370
2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-2-amine
CID 61386382

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine?
The IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine (CID 104604121) is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine?
The canonical SMILES for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine is CCCCCCNCCSc1ncnn1C.
What is the InChIKey of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine?
The InChIKey is FFAWQTSKVWLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-3-4-5-6-7-12-8-9-16-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3.
What are the key properties of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine?
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine is sourced from PubChem (CID 104604121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).