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

C13H22N4O3S — CID 62883112

IUPACmethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
SMILESCCn1c(SCCC(C)(NC2CC2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-4-17-11(19)15-16-12(17)21-8-7-13(2,10(18)20-3)14-9-5-6-9/h9,14H,4-8H2,1-3H3,(H,15,19)
InChIKeyRXGASWMGZDSLJJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.76
Rot. Bonds8

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

methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate (PubChem CID 62883112) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
PubChem CID62883112
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Namemethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
SMILESCCn1c(SCCC(C)(NC2CC2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-4-17-11(19)15-16-12(17)21-8-7-13(2,10(18)20-3)14-9-5-6-9/h9,14H,4-8H2,1-3H3,(H,15,19)
InChIKeyRXGASWMGZDSLJJ-UHFFFAOYSA-N
XLogP0.76
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate (CID 62883112) is methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate is CCn1c(SCCC(C)(NC2CC2)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
The InChIKey is RXGASWMGZDSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-17-11(19)15-16-12(17)21-8-7-13(2,10(18)20-3)14-9-5-6-9/h9,14H,4-8H2,1-3H3,(H,15,19).
What are the key properties of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate?
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate has a molecular weight of 314.41 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate is sourced from PubChem (CID 62883112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).