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

C9H14N4O3S — CID 62884686

IUPAC2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(N)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(10,6(14)15)4-17-8-12-11-7(16)13(8)5-2-3-5/h5H,2-4,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyADNIGGGSOVPTKD-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.20
Rot. Bonds5

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

2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 62884686) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID62884686
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(N)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(10,6(14)15)4-17-8-12-11-7(16)13(8)5-2-3-5/h5H,2-4,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyADNIGGGSOVPTKD-UHFFFAOYSA-N
XLogP-0.20
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 62882225
2-cyclopropyl-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoic acid
CID 63919673
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62884515
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
CID 62884163
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (CID 62884686) is 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is CC(N)(CSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is ADNIGGGSOVPTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(10,6(14)15)4-17-8-12-11-7(16)13(8)5-2-3-5/h5H,2-4,10H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 62884686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).