6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine

C11H22N4S — CID 106808403

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
SMILESCCC(CCCSc1nnc(C)n1C)NC
InChIInChI=1S/C11H22N4S/c1-5-10(12-3)7-6-8-16-11-14-13-9(2)15(11)4/h10,12H,5-8H2,1-4H3
InChIKeyASHCSQSPDNNWCA-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.99
Rot. Bonds7

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine (PubChem CID 106808403) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
PubChem CID106808403
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
SMILESCCC(CCCSc1nnc(C)n1C)NC
InChIInChI=1S/C11H22N4S/c1-5-10(12-3)7-6-8-16-11-14-13-9(2)15(11)4/h10,12H,5-8H2,1-4H3
InChIKeyASHCSQSPDNNWCA-UHFFFAOYSA-N
XLogP1.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-3-amine
CID 63515508
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
CID 64808203
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
CID 63516480
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63627945
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methylpropan-1-amine
CID 63516151
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64626239
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]heptan-2-amine
CID 63515827
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
CID 64806328
1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 64814234
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine
CID 63515327

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine (CID 106808403) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine is CCC(CCCSc1nnc(C)n1C)NC.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine?
The InChIKey is ASHCSQSPDNNWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-10(12-3)7-6-8-16-11-14-13-9(2)15(11)4/h10,12H,5-8H2,1-4H3.
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine has a molecular weight of 242.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine is sourced from PubChem (CID 106808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).