methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate

C15H17FN4O4S — CID 59090049

IUPACmethyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate
SMILESCCOc1nn(C(=O)NCc2c(F)cccc2C(=O)OC)c(=S)n1C
InChIInChI=1S/C15H17FN4O4S/c1-4-24-14-18-20(15(25)19(14)2)13(22)17-8-10-9(12(21)23-3)6-5-7-11(10)16/h5-7H,4,8H2,1-3H3,(H,17,22)
InChIKeyDGNXDLFDTQUOCT-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate

methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate (PubChem CID 59090049) has the molecular formula C15H17FN4O4S and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate
PubChem CID59090049
Molecular FormulaC15H17FN4O4S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Namemethyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate
SMILESCCOc1nn(C(=O)NCc2c(F)cccc2C(=O)OC)c(=S)n1C
InChIInChI=1S/C15H17FN4O4S/c1-4-24-14-18-20(15(25)19(14)2)13(22)17-8-10-9(12(21)23-3)6-5-7-11(10)16/h5-7H,4,8H2,1-3H3,(H,17,22)
InChIKeyDGNXDLFDTQUOCT-UHFFFAOYSA-N
XLogP2.03
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate (CID 59090049) is methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate is CCOc1nn(C(=O)NCc2c(F)cccc2C(=O)OC)c(=S)n1C.
What is the InChIKey of methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate?
The InChIKey is DGNXDLFDTQUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4S/c1-4-24-14-18-20(15(25)19(14)2)13(22)17-8-10-9(12(21)23-3)6-5-7-11(10)16/h5-7H,4,8H2,1-3H3,(H,17,22).
What are the key properties of methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate?
methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate has a molecular weight of 368.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 59090049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).