3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

C8H14N4OS — CID 60670550

IUPAC3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H14N4OS/c9-4-1-5-14-8-11-10-7(13)12(8)6-2-3-6/h6H,1-5,9H2,(H,10,13)
InChIKeyHGXFQZRLMUVETG-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.35
Rot. Bonds5

About 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 60670550) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID60670550
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H14N4OS/c9-4-1-5-14-8-11-10-7(13)12(8)6-2-3-6/h6H,1-5,9H2,(H,10,13)
InChIKeyHGXFQZRLMUVETG-UHFFFAOYSA-N
XLogP0.35
TPSA76.70 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 ≤ 50.35
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 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 60670550) is 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is NCCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is HGXFQZRLMUVETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c9-4-1-5-14-8-11-10-7(13)12(8)6-2-3-6/h6H,1-5,9H2,(H,10,13).
What are the key properties of 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 214.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60670550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).