3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide

C7H14N6OS — CID 79404938

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
SMILESCC(Sc1n[nH]c(N)n1)C(C)C(=O)NN
InChIInChI=1S/C7H14N6OS/c1-3(5(14)11-9)4(2)15-7-10-6(8)12-13-7/h3-4H,9H2,1-2H3,(H,11,14)(H3,8,10,12,13)
InChIKeyIHRQWWMVTAJEIZ-UHFFFAOYSA-N
MW230.30 g/mol
LogP-0.51
Rot. Bonds4

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide (PubChem CID 79404938) has the molecular formula C7H14N6OS and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
PubChem CID79404938
Molecular FormulaC7H14N6OS
Molecular Weight230.30 g/mol
Exact Mass230.09
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide
SMILESCC(Sc1n[nH]c(N)n1)C(C)C(=O)NN
InChIInChI=1S/C7H14N6OS/c1-3(5(14)11-9)4(2)15-7-10-6(8)12-13-7/h3-4H,9H2,1-2H3,(H,11,14)(H3,8,10,12,13)
InChIKeyIHRQWWMVTAJEIZ-UHFFFAOYSA-N
XLogP-0.51
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbutanehydrazide
CID 79405255
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352433
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
CID 43243187
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 40803651
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98605016
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 8010528
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 7704629
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide (CID 79404938) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide is CC(Sc1n[nH]c(N)n1)C(C)C(=O)NN.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide?
The InChIKey is IHRQWWMVTAJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6OS/c1-3(5(14)11-9)4(2)15-7-10-6(8)12-13-7/h3-4H,9H2,1-2H3,(H,11,14)(H3,8,10,12,13).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide has a molecular weight of 230.30 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanehydrazide is sourced from PubChem (CID 79404938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).