4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one

C11H20N4OS — CID 62882024

IUPAC4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)NCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4OS/c1-8(2)12-6-3-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyRUJVMZFHGUBWCG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.39
Rot. Bonds7

About 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 62882024) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID62882024
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)NCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H20N4OS/c1-8(2)12-6-3-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyRUJVMZFHGUBWCG-UHFFFAOYSA-N
XLogP1.39
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 24248671
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128852
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128946
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882322
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882503
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882504
3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346246
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 17536500
N-[(2R)-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455493
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7455566

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one (CID 62882024) is 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one is CC(C)NCCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RUJVMZFHGUBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)12-6-3-7-17-11-14-13-10(16)15(11)9-4-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[3-(propan-2-ylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).