3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid

C14H16N4O3S — CID 7387856

IUPAC3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-2-4-10(7-9)8-22-14-17-16-11(5-6-12(19)20)13(21)18(14)15/h2-4,7H,5-6,8,15H2,1H3,(H,19,20)
InChIKeyYJRMYIGRSLVXJR-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.97
Rot. Bonds6

About 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid

3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 7387856) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID7387856
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C14H16N4O3S/c1-9-3-2-4-10(7-9)8-22-14-17-16-11(5-6-12(19)20)13(21)18(14)15/h2-4,7H,5-6,8,15H2,1H3,(H,19,20)
InChIKeyYJRMYIGRSLVXJR-UHFFFAOYSA-N
XLogP0.97
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387851
3-[4-amino-3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590496
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590498
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 7387856) is 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Cc1cccc(CSc2nnc(CCC(=O)O)c(=O)n2N)c1.
What is the InChIKey of 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is YJRMYIGRSLVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-3-2-4-10(7-9)8-22-14-17-16-11(5-6-12(19)20)13(21)18(14)15/h2-4,7H,5-6,8,15H2,1H3,(H,19,20).
What are the key properties of 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 320.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 7387856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).