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

C8H14N4O2S — CID 63034681

IUPAC2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1nncn1C)C(=O)O
InChIInChI=1S/C8H14N4O2S/c1-9-6(7(13)14)3-4-15-8-11-10-5-12(8)2/h5-6,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyNHLGEEJEXYAPSC-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.03
Rot. Bonds6

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

2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 63034681) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID63034681
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(CCSc1nncn1C)C(=O)O
InChIInChI=1S/C8H14N4O2S/c1-9-6(7(13)14)3-4-15-8-11-10-5-12(8)2/h5-6,9H,3-4H2,1-2H3,(H,13,14)
InChIKeyNHLGEEJEXYAPSC-UHFFFAOYSA-N
XLogP-0.03
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
CID 63033794
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807369
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 63034681) is 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CNC(CCSc1nncn1C)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is NHLGEEJEXYAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-9-6(7(13)14)3-4-15-8-11-10-5-12(8)2/h5-6,9H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 230.29 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63034681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).