methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate

C10H15N5O4S — CID 15200587

IUPACmethyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCOC(=O)N/N=C(\C)C(Sc1nncn1C)C(=O)OC
InChIInChI=1S/C10H15N5O4S/c1-6(12-14-10(17)19-4)7(8(16)18-3)20-9-13-11-5-15(9)2/h5,7H,1-4H3,(H,14,17)/b12-6+
InChIKeyMRHIPJFYNXVAQR-WUXMJOGZSA-N
MW301.33 g/mol
LogP0.18
Rot. Bonds5

About methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate

methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 15200587) has the molecular formula C10H15N5O4S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID15200587
Molecular FormulaC10H15N5O4S
Molecular Weight301.33 g/mol
Exact Mass301.08
IUPAC Namemethyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCOC(=O)N/N=C(\C)C(Sc1nncn1C)C(=O)OC
InChIInChI=1S/C10H15N5O4S/c1-6(12-14-10(17)19-4)7(8(16)18-3)20-9-13-11-5-15(9)2/h5,7H,1-4H3,(H,14,17)/b12-6+
InChIKeyMRHIPJFYNXVAQR-WUXMJOGZSA-N
XLogP0.18
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 62118650

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 15200587) is methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate is COC(=O)N/N=C(\C)C(Sc1nncn1C)C(=O)OC.
What is the InChIKey of methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is MRHIPJFYNXVAQR-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H15N5O4S/c1-6(12-14-10(17)19-4)7(8(16)18-3)20-9-13-11-5-15(9)2/h5,7H,1-4H3,(H,14,17)/b12-6+.
What are the key properties of methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 301.33 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 15200587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).