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

C11H15N5O2S2 — CID 63582352

IUPAC5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCC(C)n1c(SCc2ccc(C(=O)NN)s2)n[nH]c1=O
InChIInChI=1S/C11H15N5O2S2/c1-6(2)16-10(18)14-15-11(16)19-5-7-3-4-8(20-7)9(17)13-12/h3-4,6H,5,12H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyKRESSHAKLLSHRQ-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.11
Rot. Bonds5

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

5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide (PubChem CID 63582352) has the molecular formula C11H15N5O2S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
PubChem CID63582352
Molecular FormulaC11H15N5O2S2
Molecular Weight313.41 g/mol
Exact Mass313.07
IUPAC Name5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCC(C)n1c(SCc2ccc(C(=O)NN)s2)n[nH]c1=O
InChIInChI=1S/C11H15N5O2S2/c1-6(2)16-10(18)14-15-11(16)19-5-7-3-4-8(20-7)9(17)13-12/h3-4,6H,5,12H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyKRESSHAKLLSHRQ-UHFFFAOYSA-N
XLogP1.11
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.11
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-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide (CID 63582352) is 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide is CC(C)n1c(SCc2ccc(C(=O)NN)s2)n[nH]c1=O.
What is the InChIKey of 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide?
The InChIKey is KRESSHAKLLSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S2/c1-6(2)16-10(18)14-15-11(16)19-5-7-3-4-8(20-7)9(17)13-12/h3-4,6H,5,12H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide?
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide has a molecular weight of 313.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 63582352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).