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

C9H15N3O3S — CID 66222369

IUPAC4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCOC(CSc1n[nH]c(=O)n1C1CC1)OC
InChIInChI=1S/C9H15N3O3S/c1-14-7(15-2)5-16-9-11-10-8(13)12(9)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,10,13)
InChIKeyDKNBMPFYXOEWDX-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.62
Rot. Bonds6

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

4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 66222369) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID66222369
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCOC(CSc1n[nH]c(=O)n1C1CC1)OC
InChIInChI=1S/C9H15N3O3S/c1-14-7(15-2)5-16-9-11-10-8(13)12(9)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,10,13)
InChIKeyDKNBMPFYXOEWDX-UHFFFAOYSA-N
XLogP0.62
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
4-cyclopropyl-3-[2-(ethylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64631971
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539
4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992459
4-cyclopropyl-3-[2-hydroxy-3-(propan-2-ylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883420
4-cyclopropyl-3-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64929918
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 9347386
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64926961

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one (CID 66222369) is 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one is COC(CSc1n[nH]c(=O)n1C1CC1)OC.
What is the InChIKey of 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DKNBMPFYXOEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-14-7(15-2)5-16-9-11-10-8(13)12(9)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 245.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66222369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).