2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C13H17N5O2S — CID 63582173

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCCCn1c(SCc2ccccc2C(=O)NN)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-2-7-18-12(20)16-17-13(18)21-8-9-5-3-4-6-10(9)11(19)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,19)(H,16,20)
InChIKeyWRPVGPNIVJKKIN-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.88
Rot. Bonds6

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 63582173) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID63582173
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESCCCn1c(SCc2ccccc2C(=O)NN)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-2-7-18-12(20)16-17-13(18)21-8-9-5-3-4-6-10(9)11(19)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,19)(H,16,20)
InChIKeyWRPVGPNIVJKKIN-UHFFFAOYSA-N
XLogP0.88
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
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 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 63582173) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is CCCn1c(SCc2ccccc2C(=O)NN)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is WRPVGPNIVJKKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-7-18-12(20)16-17-13(18)21-8-9-5-3-4-6-10(9)11(19)15-14/h3-6H,2,7-8,14H2,1H3,(H,15,19)(H,16,20).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 307.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 63582173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).