methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate

C9H14N4O2S — CID 77102371

IUPACmethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate
SMILESCCC(=CCSc1n[nH]c(N)n1)C(=O)OC
InChIInChI=1S/C9H14N4O2S/c1-3-6(7(14)15-2)4-5-16-9-11-8(10)12-13-9/h4H,3,5H2,1-2H3,(H3,10,11,12,13)
InChIKeyZFZZDMUZMHXJFV-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate

methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate (PubChem CID 77102371) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate
PubChem CID77102371
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate
SMILESCCC(=CCSc1n[nH]c(N)n1)C(=O)OC
InChIInChI=1S/C9H14N4O2S/c1-3-6(7(14)15-2)4-5-16-9-11-8(10)12-13-9/h4H,3,5H2,1-2H3,(H3,10,11,12,13)
InChIKeyZFZZDMUZMHXJFV-UHFFFAOYSA-N
XLogP0.99
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate (CID 77102371) is methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate is CCC(=CCSc1n[nH]c(N)n1)C(=O)OC.
What is the InChIKey of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate?
The InChIKey is ZFZZDMUZMHXJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-3-6(7(14)15-2)4-5-16-9-11-8(10)12-13-9/h4H,3,5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate?
methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate has a molecular weight of 242.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-ethylbut-2-enoate is sourced from PubChem (CID 77102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).