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

C16H18N4O4S — CID 110508116

IUPAC3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)Oc1ccc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C16H18N4O4S/c1-10(2)24-12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)25/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,21,22)/b17-9-
InChIKeyHPMJQERKEKILSI-MFOYZWKCSA-N
MW362.41 g/mol
LogP1.99
Rot. Bonds7

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

3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 110508116) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID110508116
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)Oc1ccc(/C=N\n2c(=S)[nH]nc(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C16H18N4O4S/c1-10(2)24-12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)25/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,21,22)/b17-9-
InChIKeyHPMJQERKEKILSI-MFOYZWKCSA-N
XLogP1.99
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-[4-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508084
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-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786815
3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508216
3-[4-[(Z)-(1-methylindol-3-yl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508208
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
6-methyl-4-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340846
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
6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 177410876
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-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid (CID 110508116) is 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)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-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is CC(C)Oc1ccc(/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-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is HPMJQERKEKILSI-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10(2)24-12-5-3-11(4-6-12)9-17-20-15(23)13(7-8-14(21)22)18-19-16(20)25/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,21,22)/b17-9-.
What are the key properties of 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 362.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 110508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).