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

C12H24N4S — CID 63516480

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
SMILESCc1nnc(SCCCCNCC(C)C)n1C
InChIInChI=1S/C12H24N4S/c1-10(2)9-13-7-5-6-8-17-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3
InChIKeyWMWALFLEKLXULJ-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.24
Rot. Bonds8

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine (PubChem CID 63516480) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
PubChem CID63516480
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine
SMILESCc1nnc(SCCCCNCC(C)C)n1C
InChIInChI=1S/C12H24N4S/c1-10(2)9-13-7-5-6-8-17-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3
InChIKeyWMWALFLEKLXULJ-UHFFFAOYSA-N
XLogP2.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine (CID 63516480) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine is Cc1nnc(SCCCCNCC(C)C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine?
The InChIKey is WMWALFLEKLXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-10(2)9-13-7-5-6-8-17-12-15-14-11(3)16(12)4/h10,13H,5-9H2,1-4H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine has a molecular weight of 256.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 63516480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).