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

C10H18N4OS — CID 62882023

IUPAC4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H18N4OS/c1-2-5-11-6-7-16-10-13-12-9(15)14(10)8-3-4-8/h8,11H,2-7H2,1H3,(H,12,15)
InChIKeyRIRNKSNIEVOLPC-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.00
Rot. Bonds7

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

4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 62882023) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID62882023
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H18N4OS/c1-2-5-11-6-7-16-10-13-12-9(15)14(10)8-3-4-8/h8,11H,2-7H2,1H3,(H,12,15)
InChIKeyRIRNKSNIEVOLPC-UHFFFAOYSA-N
XLogP1.00
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.00
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-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one (CID 62882023) is 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RIRNKSNIEVOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-2-5-11-6-7-16-10-13-12-9(15)14(10)8-3-4-8/h8,11H,2-7H2,1H3,(H,12,15).
What are the key properties of 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 242.35 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).