2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid

C12H20N4O2S — CID 55193614

IUPAC2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
SMILESCc1nnc(SCCC(C)(NC2CC2)C(=O)O)n1C
InChIInChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-7-6-12(2,10(17)18)13-9-4-5-9/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyNAEVKVGTCGYCIE-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.20
Rot. Bonds7

About 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid

2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid (PubChem CID 55193614) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
PubChem CID55193614
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
SMILESCc1nnc(SCCC(C)(NC2CC2)C(=O)O)n1C
InChIInChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-7-6-12(2,10(17)18)13-9-4-5-9/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyNAEVKVGTCGYCIE-UHFFFAOYSA-N
XLogP1.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid (CID 55193614) is 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid is Cc1nnc(SCCC(C)(NC2CC2)C(=O)O)n1C.
What is the InChIKey of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The InChIKey is NAEVKVGTCGYCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-14-15-11(16(8)3)19-7-6-12(2,10(17)18)13-9-4-5-9/h9,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 55193614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).