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

C9H12ClN7OS — CID 19619582

IUPAC2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1ncc(Cl)c1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H12ClN7OS/c1-16-8(7-5(10)3-12-17(7)2)14-15-9(16)19-4-6(18)13-11/h3H,4,11H2,1-2H3,(H,13,18)
InChIKeyRYOBWFRZXKWKNJ-UHFFFAOYSA-N
MW301.76 g/mol
LogP-0.05
Rot. Bonds4

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

2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 19619582) has the molecular formula C9H12ClN7OS and a molecular weight of 301.76 g/mol. Its IUPAC name is 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID19619582
Molecular FormulaC9H12ClN7OS
Molecular Weight301.76 g/mol
Exact Mass301.05
IUPAC Name2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCn1ncc(Cl)c1-c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C9H12ClN7OS/c1-16-8(7-5(10)3-12-17(7)2)14-15-9(16)19-4-6(18)13-11/h3H,4,11H2,1-2H3,(H,13,18)
InChIKeyRYOBWFRZXKWKNJ-UHFFFAOYSA-N
XLogP-0.05
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 5-0.05
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-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 19619582) is 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is Cn1ncc(Cl)c1-c1nnc(SCC(=O)NN)n1C.
What is the InChIKey of 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is RYOBWFRZXKWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7OS/c1-16-8(7-5(10)3-12-17(7)2)14-15-9(16)19-4-6(18)13-11/h3H,4,11H2,1-2H3,(H,13,18).
What are the key properties of 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 301.76 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 19619582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).