N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine

C9H18N4S — CID 106808214

IUPACN-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
SMILESCCC(CCCSc1ncn[nH]1)NC
InChIInChI=1S/C9H18N4S/c1-3-8(10-2)5-4-6-14-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyBWVMGXDKHKRMPY-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.67
Rot. Bonds7

About N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine

N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine (PubChem CID 106808214) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine.

Molecular Properties

Compound NameN-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
PubChem CID106808214
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC NameN-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
SMILESCCC(CCCSc1ncn[nH]1)NC
InChIInChI=1S/C9H18N4S/c1-3-8(10-2)5-4-6-14-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyBWVMGXDKHKRMPY-UHFFFAOYSA-N
XLogP1.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-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-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808211
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine
CID 64621223
N-methyl-6-(1,2,4-thiadiazol-5-ylsulfanyl)hexan-3-amine
CID 106808516
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
CID 104623456
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
CID 106808448
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983
N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
CID 106808403
3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
CID 62579196

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The IUPAC name of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine (CID 106808214) is N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine.
What is the SMILES notation for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The canonical SMILES for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine is CCC(CCCSc1ncn[nH]1)NC.
What is the InChIKey of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
The InChIKey is BWVMGXDKHKRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-8(10-2)5-4-6-14-9-11-7-12-13-9/h7-8,10H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine?
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine has a molecular weight of 214.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine is sourced from PubChem (CID 106808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).