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

C12H20N4O3S — CID 62884515

IUPACethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-3-19-9(17)12(2,13)6-7-20-11-15-14-10(18)16(11)8-4-5-8/h8H,3-7,13H2,1-2H3,(H,14,18)
InChIKeyLVTGATFHVZHSPM-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.67
Rot. Bonds7

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

ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate (PubChem CID 62884515) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
PubChem CID62884515
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Nameethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-3-19-9(17)12(2,13)6-7-20-11-15-14-10(18)16(11)8-4-5-8/h8H,3-7,13H2,1-2H3,(H,14,18)
InChIKeyLVTGATFHVZHSPM-UHFFFAOYSA-N
XLogP0.67
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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]-2,2-dimethylbutanimidamide
CID 65251417
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064232
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The IUPAC name of ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate (CID 62884515) is ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The canonical SMILES for ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate is CCOC(=O)C(C)(N)CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The InChIKey is LVTGATFHVZHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-19-9(17)12(2,13)6-7-20-11-15-14-10(18)16(11)8-4-5-8/h8H,3-7,13H2,1-2H3,(H,14,18).
What are the key properties of ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate has a molecular weight of 300.38 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate is sourced from PubChem (CID 62884515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).