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

C12H20N4O3S — CID 62882225

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-3-6-13-12(2,9(17)18)7-20-11-15-14-10(19)16(11)8-4-5-8/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHNYJAVKVUVNYOU-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.84
Rot. Bonds8

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid (PubChem CID 62882225) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
PubChem CID62882225
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-3-6-13-12(2,9(17)18)7-20-11-15-14-10(19)16(11)8-4-5-8/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHNYJAVKVUVNYOU-UHFFFAOYSA-N
XLogP0.84
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid (CID 62882225) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is HNYJAVKVUVNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-6-13-12(2,9(17)18)7-20-11-15-14-10(19)16(11)8-4-5-8/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 62882225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).