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

C10H20N4OS — CID 63515327

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1nnc(C)n1C
InChIInChI=1S/C10H20N4OS/c1-9-12-13-10(14(9)2)16-8-4-5-11-6-7-15-3/h11H,4-8H2,1-3H3
InChIKeyYPCCZJSDCAJMNL-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.84
Rot. Bonds8

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 63515327) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID63515327
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1nnc(C)n1C
InChIInChI=1S/C10H20N4OS/c1-9-12-13-10(14(9)2)16-8-4-5-11-6-7-15-3/h11H,4-8H2,1-3H3
InChIKeyYPCCZJSDCAJMNL-UHFFFAOYSA-N
XLogP0.84
TPSA51.97 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 ≤ 50.84
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine (CID 63515327) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is YPCCZJSDCAJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-9-12-13-10(14(9)2)16-8-4-5-11-6-7-15-3/h11H,4-8H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 244.36 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 63515327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).