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

C13H11ClN4O3S — CID 110508216

IUPAC3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1n[nH]c(=S)n(/N=C\c2ccccc2Cl)c1=O
InChIInChI=1S/C13H11ClN4O3S/c14-9-4-2-1-3-8(9)7-15-18-12(21)10(5-6-11(19)20)16-17-13(18)22/h1-4,7H,5-6H2,(H,17,22)(H,19,20)/b15-7-
InChIKeySGNGECVMBXRQHP-CHHVJCJISA-N
MW338.78 g/mol
LogP1.85
Rot. Bonds5

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

3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 110508216) has the molecular formula C13H11ClN4O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID110508216
Molecular FormulaC13H11ClN4O3S
Molecular Weight338.78 g/mol
Exact Mass338.02
IUPAC Name3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1n[nH]c(=S)n(/N=C\c2ccccc2Cl)c1=O
InChIInChI=1S/C13H11ClN4O3S/c14-9-4-2-1-3-8(9)7-15-18-12(21)10(5-6-11(19)20)16-17-13(18)22/h1-4,7H,5-6H2,(H,17,22)(H,19,20)/b15-7-
InChIKeySGNGECVMBXRQHP-CHHVJCJISA-N
XLogP1.85
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.85
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-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786815
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
3-[4-[(Z)-(1-methylindol-3-yl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508208
3-[5-oxo-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508225
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
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
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
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)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508134
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (CID 110508216) is 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1n[nH]c(=S)n(/N=C\c2ccccc2Cl)c1=O.
What is the InChIKey of 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is SGNGECVMBXRQHP-CHHVJCJISA-N. The full InChI is InChI=1S/C13H11ClN4O3S/c14-9-4-2-1-3-8(9)7-15-18-12(21)10(5-6-11(19)20)16-17-13(18)22/h1-4,7H,5-6H2,(H,17,22)(H,19,20)/b15-7-.
What are the key properties of 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 338.78 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 110508216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).