ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate

C7H8F3N5O3S — CID 2754701

IUPACethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate
SMILESCCOC(=O)NC(=O)Nn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H8F3N5O3S/c1-2-18-6(17)11-4(16)14-15-3(7(8,9)10)12-13-5(15)19/h2H2,1H3,(H,13,19)(H2,11,14,16,17)
InChIKeyUHDCXGXHMJMBLQ-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.37
Rot. Bonds2

About ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate

ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate (PubChem CID 2754701) has the molecular formula C7H8F3N5O3S and a molecular weight of 299.23 g/mol. Its IUPAC name is ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate
PubChem CID2754701
Molecular FormulaC7H8F3N5O3S
Molecular Weight299.23 g/mol
Exact Mass299.03
IUPAC Nameethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate
SMILESCCOC(=O)NC(=O)Nn1c(C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C7H8F3N5O3S/c1-2-18-6(17)11-4(16)14-15-3(7(8,9)10)12-13-5(15)19/h2H2,1H3,(H,13,19)(H2,11,14,16,17)
InChIKeyUHDCXGXHMJMBLQ-UHFFFAOYSA-N
XLogP1.37
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate?
The IUPAC name of ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate (CID 2754701) is ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate?
The canonical SMILES for ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate is CCOC(=O)NC(=O)Nn1c(C(F)(F)F)n[nH]c1=S.
What is the InChIKey of ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate?
The InChIKey is UHDCXGXHMJMBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O3S/c1-2-18-6(17)11-4(16)14-15-3(7(8,9)10)12-13-5(15)19/h2H2,1H3,(H,13,19)(H2,11,14,16,17).
What are the key properties of ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate?
ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate has a molecular weight of 299.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]carbamoyl]carbamate is sourced from PubChem (CID 2754701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).