2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C9H13N7OS — CID 19619581

IUPAC2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1nccc1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H13N7OS/c1-15-8(6-3-4-11-16(6)2)13-14-9(15)18-5-7(17)12-10/h3-4H,5,10H2,1-2H3,(H,12,17)
InChIKeyPSYXQUWTYPFIRX-UHFFFAOYSA-N
MW267.32 g/mol
LogP-0.70
Rot. Bonds4

About 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19619581) has the molecular formula C9H13N7OS and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19619581
Molecular FormulaC9H13N7OS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1nccc1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H13N7OS/c1-15-8(6-3-4-11-16(6)2)13-14-9(15)18-5-7(17)12-10/h3-4H,5,10H2,1-2H3,(H,12,17)
InChIKeyPSYXQUWTYPFIRX-UHFFFAOYSA-N
XLogP-0.70
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19619581) is 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is Cn1nccc1-c1nnc(SCC(=O)NN)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is PSYXQUWTYPFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS/c1-15-8(6-3-4-11-16(6)2)13-14-9(15)18-5-7(17)12-10/h3-4H,5,10H2,1-2H3,(H,12,17).
What are the key properties of 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 267.32 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19619581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).