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

C9H15N3O3S — CID 62882814

IUPACmethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCn1c(SC(C)CC(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-6(2)5-7(13)15-3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyRFSZHJSHUZADLU-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.63
Rot. Bonds5

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

methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 62882814) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID62882814
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Namemethyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCn1c(SC(C)CC(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-6(2)5-7(13)15-3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyRFSZHJSHUZADLU-UHFFFAOYSA-N
XLogP0.63
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
4-ethyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626322
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62884633
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62882666
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 62882814) is methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCn1c(SC(C)CC(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is RFSZHJSHUZADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-4-12-8(14)10-11-9(12)16-6(2)5-7(13)15-3/h6H,4-5H2,1-3H3,(H,10,14).
What are the key properties of methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 245.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 62882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).