1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide

C8H12N8O2S — CID 55213316

IUPAC1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide
SMILESCn1c(SCCn2cc(C(=O)NN)nn2)n[nH]c1=O
InChIInChI=1S/C8H12N8O2S/c1-15-7(18)12-13-8(15)19-3-2-16-4-5(11-14-16)6(17)10-9/h4H,2-3,9H2,1H3,(H,10,17)(H,12,18)
InChIKeyWITYTSWJKFZSJO-UHFFFAOYSA-N
MW284.31 g/mol
LogP-1.90
Rot. Bonds5

About 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide

1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide (PubChem CID 55213316) has the molecular formula C8H12N8O2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide
PubChem CID55213316
Molecular FormulaC8H12N8O2S
Molecular Weight284.31 g/mol
Exact Mass284.08
IUPAC Name1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide
SMILESCn1c(SCCn2cc(C(=O)NN)nn2)n[nH]c1=O
InChIInChI=1S/C8H12N8O2S/c1-15-7(18)12-13-8(15)19-3-2-16-4-5(11-14-16)6(17)10-9/h4H,2-3,9H2,1H3,(H,10,17)(H,12,18)
InChIKeyWITYTSWJKFZSJO-UHFFFAOYSA-N
XLogP-1.90
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide (CID 55213316) is 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide is Cn1c(SCCn2cc(C(=O)NN)nn2)n[nH]c1=O.
What is the InChIKey of 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide?
The InChIKey is WITYTSWJKFZSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N8O2S/c1-15-7(18)12-13-8(15)19-3-2-16-4-5(11-14-16)6(17)10-9/h4H,2-3,9H2,1H3,(H,10,17)(H,12,18).
What are the key properties of 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide?
1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide has a molecular weight of 284.31 g/mol, XLogP of -1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 55213316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).