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

C9H13N7OS — CID 19619588

IUPAC2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1c(Cn2cccn2)nnc1SCC(=O)NN
InChIInChI=1S/C9H13N7OS/c1-15-7(5-16-4-2-3-11-16)13-14-9(15)18-6-8(17)12-10/h2-4H,5-6,10H2,1H3,(H,12,17)
InChIKeyUCEXVDHMKXOVFO-UHFFFAOYSA-N
MW267.32 g/mol
LogP-0.86
Rot. Bonds5

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

2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19619588) has the molecular formula C9H13N7OS and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19619588
Molecular FormulaC9H13N7OS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1c(Cn2cccn2)nnc1SCC(=O)NN
InChIInChI=1S/C9H13N7OS/c1-15-7(5-16-4-2-3-11-16)13-14-9(15)18-6-8(17)12-10/h2-4H,5-6,10H2,1H3,(H,12,17)
InChIKeyUCEXVDHMKXOVFO-UHFFFAOYSA-N
XLogP-0.86
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 5-0.86
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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19619588) is 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is Cn1c(Cn2cccn2)nnc1SCC(=O)NN.
What is the InChIKey of 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is UCEXVDHMKXOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS/c1-15-7(5-16-4-2-3-11-16)13-14-9(15)18-6-8(17)12-10/h2-4H,5-6,10H2,1H3,(H,12,17).
What are the key properties of 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 267.32 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19619588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).