3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine

C10H20N4OS — CID 16767640

IUPAC3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCOCCCn1c(CCCN)nnc1SC
InChIInChI=1S/C10H20N4OS/c1-15-8-4-7-14-9(5-3-6-11)12-13-10(14)16-2/h3-8,11H2,1-2H3
InChIKeyZIXJETYTNJSRNB-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.93
Rot. Bonds8

About 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine

3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 16767640) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID16767640
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCOCCCn1c(CCCN)nnc1SC
InChIInChI=1S/C10H20N4OS/c1-15-8-4-7-14-9(5-3-6-11)12-13-10(14)16-2/h3-8,11H2,1-2H3
InChIKeyZIXJETYTNJSRNB-UHFFFAOYSA-N
XLogP0.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine (CID 16767640) is 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine is COCCCn1c(CCCN)nnc1SC.
What is the InChIKey of 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is ZIXJETYTNJSRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-15-8-4-7-14-9(5-3-6-11)12-13-10(14)16-2/h3-8,11H2,1-2H3.
What are the key properties of 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 244.36 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 16767640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).