4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C11H13N5OS — CID 2360211

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NN)cc1
InChIInChI=1S/C11H13N5OS/c1-16-7-13-15-11(16)18-6-8-2-4-9(5-3-8)10(17)14-12/h2-5,7H,6,12H2,1H3,(H,14,17)
InChIKeyPUPUBVKMEUONCB-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.71
Rot. Bonds4

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 2360211) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID2360211
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NN)cc1
InChIInChI=1S/C11H13N5OS/c1-16-7-13-15-11(16)18-6-8-2-4-9(5-3-8)10(17)14-12/h2-5,7H,6,12H2,1H3,(H,14,17)
InChIKeyPUPUBVKMEUONCB-UHFFFAOYSA-N
XLogP0.71
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 2360211) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is Cn1cnnc1SCc1ccc(C(=O)NN)cc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is PUPUBVKMEUONCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-16-7-13-15-11(16)18-6-8-2-4-9(5-3-8)10(17)14-12/h2-5,7H,6,12H2,1H3,(H,14,17).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 263.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 2360211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).