methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate

C13H24N4O3S — CID 62882051

IUPACmethyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate
SMILESCCCn1c(SCCCCC(C)(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(19)15-16-12(17)21-9-6-5-7-13(2,14)10(18)20-3/h4-9,14H2,1-3H3,(H,15,19)
InChIKeyGCXHBCPJBKICDG-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.13
Rot. Bonds9

About methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate

methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate (PubChem CID 62882051) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate
PubChem CID62882051
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Namemethyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate
SMILESCCCn1c(SCCCCC(C)(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(19)15-16-12(17)21-9-6-5-7-13(2,14)10(18)20-3/h4-9,14H2,1-3H3,(H,15,19)
InChIKeyGCXHBCPJBKICDG-UHFFFAOYSA-N
XLogP1.13
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate (CID 62882051) is methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate is CCCn1c(SCCCCC(C)(N)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
The InChIKey is GCXHBCPJBKICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-4-8-17-11(19)15-16-12(17)21-9-6-5-7-13(2,14)10(18)20-3/h4-9,14H2,1-3H3,(H,15,19).
What are the key properties of methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate?
methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate has a molecular weight of 316.43 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate is sourced from PubChem (CID 62882051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).