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

C12H18N4O3S — CID 63919673

IUPAC2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSc1n[nH]c(=O)n1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H18N4O3S/c1-13-12(9(17)18,7-2-3-7)6-20-11-15-14-10(19)16(11)8-4-5-8/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyRQRSHBLIXFFKHT-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.45
Rot. Bonds7

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

2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid (PubChem CID 63919673) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
PubChem CID63919673
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSc1n[nH]c(=O)n1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H18N4O3S/c1-13-12(9(17)18,7-2-3-7)6-20-11-15-14-10(19)16(11)8-4-5-8/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyRQRSHBLIXFFKHT-UHFFFAOYSA-N
XLogP0.45
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 62882225
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
CID 62884163
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
2-cyclopropyl-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 63919450

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid (CID 63919673) is 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid is CNC(CSc1n[nH]c(=O)n1C1CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
The InChIKey is RQRSHBLIXFFKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-13-12(9(17)18,7-2-3-7)6-20-11-15-14-10(19)16(11)8-4-5-8/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid?
2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid has a molecular weight of 298.37 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 63919673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).