4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one

C7H9N3OS — CID 60626329

IUPAC4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C7H9N3OS/c1-3-5-12-7-9-8-6(11)10(7)4-2/h1H,4-5H2,2H3,(H,8,11)
InChIKeyVRYNFUPRHMJYSH-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.32
Rot. Bonds3

About 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60626329) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60626329
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)n1CC
InChIInChI=1S/C7H9N3OS/c1-3-5-12-7-9-8-6(11)10(7)4-2/h1H,4-5H2,2H3,(H,8,11)
InChIKeyVRYNFUPRHMJYSH-UHFFFAOYSA-N
XLogP0.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996952

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one (CID 60626329) is 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one is C#CCSc1n[nH]c(=O)n1CC.
What is the InChIKey of 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is VRYNFUPRHMJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-3-5-12-7-9-8-6(11)10(7)4-2/h1H,4-5H2,2H3,(H,8,11).
What are the key properties of 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 183.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).