2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid

C10H18N4O2S — CID 104603895

IUPAC2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1ncnn1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-4-5-12-10(2,8(15)16)6-17-9-11-7-13-14(9)3/h7,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyOPFILMJGKPRGTD-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.75
Rot. Bonds7

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

2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (PubChem CID 104603895) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
PubChem CID104603895
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1ncnn1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-4-5-12-10(2,8(15)16)6-17-9-11-7-13-14(9)3/h7,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyOPFILMJGKPRGTD-UHFFFAOYSA-N
XLogP0.75
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 104603907
methyl 2-methyl-2-(methylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603911
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
2-(ethylamino)-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104603871
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 62882225
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
CID 104603842
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62884386
3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 114228939
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 115478907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (CID 104603895) is 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is CCCNC(C)(CSc1ncnn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The InChIKey is OPFILMJGKPRGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-4-5-12-10(2,8(15)16)6-17-9-11-7-13-14(9)3/h7,12H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid has a molecular weight of 258.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 104603895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).