3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C10H16N8O2S — CID 80928785

IUPAC3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(NN)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C10H16N8O2S/c1-4-20-7-12-6(15-11)13-8(14-7)21-10-17-16-9(19)18(10)5(2)3/h5H,4,11H2,1-3H3,(H,16,19)(H,12,13,14,15)
InChIKeyPWSOAQYJVJRQEO-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.17
Rot. Bonds6

About 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80928785) has the molecular formula C10H16N8O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80928785
Molecular FormulaC10H16N8O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCOc1nc(NN)nc(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C10H16N8O2S/c1-4-20-7-12-6(15-11)13-8(14-7)21-10-17-16-9(19)18(10)5(2)3/h5H,4,11H2,1-3H3,(H,16,19)(H,12,13,14,15)
InChIKeyPWSOAQYJVJRQEO-UHFFFAOYSA-N
XLogP0.17
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929135
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80891698
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892017
ethyl 2-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]acetate
CID 80923874
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 80928778
3-ethoxy-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 45096531
3-(6-hydrazinylpyrazin-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80929311
3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
[4-ethoxy-6-(2-methylsulfonylethylsulfanyl)-1,3,5-triazin-2-yl]hydrazine
CID 80930656
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
4-ethoxy-6-hydrazinyl-N-(3-methylbutan-2-yl)-1,3,5-triazin-2-amine
CID 80917208

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80928785) is 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCOc1nc(NN)nc(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PWSOAQYJVJRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8O2S/c1-4-20-7-12-6(15-11)13-8(14-7)21-10-17-16-9(19)18(10)5(2)3/h5H,4,11H2,1-3H3,(H,16,19)(H,12,13,14,15).
What are the key properties of 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 312.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80928785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).