2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide

C11H13N5O2S — CID 63579952

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
SMILESCn1c(SC(C(=O)NN)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-8(9(17)13-12)7-5-3-2-4-6-7/h2-6,8H,12H2,1H3,(H,13,17)(H,14,18)
InChIKeyMGTVRGPQBDRYPY-UHFFFAOYSA-N
MW279.33 g/mol
LogP-0.07
Rot. Bonds4

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide (PubChem CID 63579952) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
PubChem CID63579952
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
SMILESCn1c(SC(C(=O)NN)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-8(9(17)13-12)7-5-3-2-4-6-7/h2-6,8H,12H2,1H3,(H,13,17)(H,14,18)
InChIKeyMGTVRGPQBDRYPY-UHFFFAOYSA-N
XLogP-0.07
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 5-0.07
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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Related Compounds

4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64632173
(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 2649442
2-(4-aminophenyl)sulfanyl-2-phenylacetohydrazide
CID 63580914
methyl 2-amino-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
CID 62882806
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897712
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 63580516
2-[(3-amino-2-pyridinyl)sulfanyl]-2-phenylacetohydrazide
CID 63590815
2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetohydrazide
CID 63581169
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide (CID 63579952) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide is Cn1c(SC(C(=O)NN)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide?
The InChIKey is MGTVRGPQBDRYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-16-10(18)14-15-11(16)19-8(9(17)13-12)7-5-3-2-4-6-7/h2-6,8H,12H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide has a molecular weight of 279.33 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide is sourced from PubChem (CID 63579952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).