3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid

C16H18N4O3S — CID 110508225

IUPAC3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)c1ccc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C16H18N4O3S/c1-10(2)12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)24/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,21,22)/b17-9-
InChIKeyLGDMFIUXTGPBBR-MFOYZWKCSA-N
MW346.41 g/mol
LogP2.32
Rot. Bonds6

About 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid

3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 110508225) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID110508225
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)c1ccc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C16H18N4O3S/c1-10(2)12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)24/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,21,22)/b17-9-
InChIKeyLGDMFIUXTGPBBR-MFOYZWKCSA-N
XLogP2.32
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508116
3-[4-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508084
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508216
3-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786815
3-[4-[(Z)-(1-methylindol-3-yl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508208
3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786839
3-[4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786833
4-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 8865001
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859367
3-[4-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508134

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (CID 110508225) is 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is CC(C)c1ccc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is LGDMFIUXTGPBBR-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(2)12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)24/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,21,22)/b17-9-.
What are the key properties of 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 110508225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).