4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one

C8H14N4OS — CID 62882022

IUPAC4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H14N4OS/c1-9-4-5-14-8-11-10-7(13)12(8)6-2-3-6/h6,9H,2-5H2,1H3,(H,10,13)
InChIKeyNZUBXEMKGFSZCT-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.22
Rot. Bonds5

About 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 62882022) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID62882022
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H14N4OS/c1-9-4-5-14-8-11-10-7(13)12(8)6-2-3-6/h6,9H,2-5H2,1H3,(H,10,13)
InChIKeyNZUBXEMKGFSZCT-UHFFFAOYSA-N
XLogP0.22
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
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-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 62882022) is 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CNCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NZUBXEMKGFSZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-9-4-5-14-8-11-10-7(13)12(8)6-2-3-6/h6,9H,2-5H2,1H3,(H,10,13).
What are the key properties of 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 214.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(methylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).