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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5-amino-2-pyridinyl)sulfanyl]-2-ethylbut-2-enoate
CID 77101481
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153
3-(ethylsulfanylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 131219759
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
methyl 2-ethyl-4-propylsulfanylbut-2-enoate
CID 77101699
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43213047
3-(3-triethoxysilylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 132554513
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494
methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
CID 115945081
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 8010905

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).