2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C8H14N4O3S — CID 63033296

IUPAC2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1n[nH]c(=O)n1C)C(=O)O
InChIInChI=1S/C8H14N4O3S/c1-9-5(6(13)14)3-4-16-8-11-10-7(15)12(8)2/h5,9H,3-4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyINSVBKIIPLXKEM-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.74
Rot. Bonds6

About 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 63033296) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID63033296
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1n[nH]c(=O)n1C)C(=O)O
InChIInChI=1S/C8H14N4O3S/c1-9-5(6(13)14)3-4-16-8-11-10-7(15)12(8)2/h5,9H,3-4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyINSVBKIIPLXKEM-UHFFFAOYSA-N
XLogP-0.74
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62883690
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898655
2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 62882805
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47106395
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 63033296) is 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CNC(CCSc1n[nH]c(=O)n1C)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is INSVBKIIPLXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-9-5(6(13)14)3-4-16-8-11-10-7(15)12(8)2/h5,9H,3-4H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63033296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).