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

C10H20N4S — CID 62578296

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
SMILESCCCNCCCCSc1nncn1C
InChIInChI=1S/C10H20N4S/c1-3-6-11-7-4-5-8-15-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3
InChIKeyNHSLZESFPLIXEP-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.69
Rot. Bonds8

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine (PubChem CID 62578296) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
PubChem CID62578296
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
SMILESCCCNCCCCSc1nncn1C
InChIInChI=1S/C10H20N4S/c1-3-6-11-7-4-5-8-15-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3
InChIKeyNHSLZESFPLIXEP-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.69
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine (CID 62578296) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine is CCCNCCCCSc1nncn1C.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine?
The InChIKey is NHSLZESFPLIXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-3-6-11-7-4-5-8-15-10-13-12-9-14(10)2/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine has a molecular weight of 228.36 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine is sourced from PubChem (CID 62578296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).