5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide

C9H11N5O3S — CID 63580516

IUPAC5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
SMILESCn1c(SCc2cc(C(=O)NN)co2)n[nH]c1=O
InChIInChI=1S/C9H11N5O3S/c1-14-8(16)12-13-9(14)18-4-6-2-5(3-17-6)7(15)11-10/h2-3H,4,10H2,1H3,(H,11,15)(H,12,16)
InChIKeyUJWLPYUYPOHVIN-UHFFFAOYSA-N
MW269.29 g/mol
LogP-0.40
Rot. Bonds4

About 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide

5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide (PubChem CID 63580516) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
PubChem CID63580516
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
SMILESCn1c(SCc2cc(C(=O)NN)co2)n[nH]c1=O
InChIInChI=1S/C9H11N5O3S/c1-14-8(16)12-13-9(14)18-4-6-2-5(3-17-6)7(15)11-10/h2-3H,4,10H2,1H3,(H,11,15)(H,12,16)
InChIKeyUJWLPYUYPOHVIN-UHFFFAOYSA-N
XLogP-0.40
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide?
The IUPAC name of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide (CID 63580516) is 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide.
What is the SMILES notation for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide?
The canonical SMILES for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide is Cn1c(SCc2cc(C(=O)NN)co2)n[nH]c1=O.
What is the InChIKey of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide?
The InChIKey is UJWLPYUYPOHVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c1-14-8(16)12-13-9(14)18-4-6-2-5(3-17-6)7(15)11-10/h2-3H,4,10H2,1H3,(H,11,15)(H,12,16).
What are the key properties of 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide?
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide has a molecular weight of 269.29 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide is sourced from PubChem (CID 63580516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).