4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C12H19N7OS — CID 81001123

IUPAC4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C(C)C)nc(NN)c2C)n[nH]c1=O
InChIInChI=1S/C12H19N7OS/c1-5-19-11(20)17-18-12(19)21-10-7(4)9(16-13)14-8(15-10)6(2)3/h6H,5,13H2,1-4H3,(H,17,20)(H,14,15,16)
InChIKeyLGNUCTMMHKMGQK-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.25
Rot. Bonds5

About 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 81001123) has the molecular formula C12H19N7OS and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID81001123
Molecular FormulaC12H19N7OS
Molecular Weight309.40 g/mol
Exact Mass309.14
IUPAC Name4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C(C)C)nc(NN)c2C)n[nH]c1=O
InChIInChI=1S/C12H19N7OS/c1-5-19-11(20)17-18-12(19)21-10-7(4)9(16-13)14-8(15-10)6(2)3/h6H,5,13H2,1-4H3,(H,17,20)(H,14,15,16)
InChIKeyLGNUCTMMHKMGQK-UHFFFAOYSA-N
XLogP1.25
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80891770
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928901
(5-methyl-2-propan-2-yl-6-pyrazin-2-ylsulfanylpyrimidin-4-yl)hydrazine
CID 81001859
[6-(4-bromophenyl)sulfanyl-5-methyl-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 81000328
3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80883349
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80970517
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474
[5-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 106928843
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80651573
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62883999
3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 80996563
4-chloro-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpyrimidine-5-carbaldehyde
CID 80726197

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 81001123) is 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(C(C)C)nc(NN)c2C)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is LGNUCTMMHKMGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7OS/c1-5-19-11(20)17-18-12(19)21-10-7(4)9(16-13)14-8(15-10)6(2)3/h6H,5,13H2,1-4H3,(H,17,20)(H,14,15,16).
What are the key properties of 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 309.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).