1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea

C12H14F3N5O2S — CID 71793291

IUPAC1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)NCc2cccs2)c1=O
InChIInChI=1S/C12H14F3N5O2S/c1-19-9(12(13,14)15)18-20(11(19)22)5-4-16-10(21)17-7-8-3-2-6-23-8/h2-3,6H,4-5,7H2,1H3,(H2,16,17,21)
InChIKeyABTWRWSEVDZJGC-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.16
Rot. Bonds5

About 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea

1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 71793291) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID71793291
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)NCc2cccs2)c1=O
InChIInChI=1S/C12H14F3N5O2S/c1-19-9(12(13,14)15)18-20(11(19)22)5-4-16-10(21)17-7-8-3-2-6-23-8/h2-3,6H,4-5,7H2,1H3,(H2,16,17,21)
InChIKeyABTWRWSEVDZJGC-UHFFFAOYSA-N
XLogP1.16
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea (CID 71793291) is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea is Cn1c(C(F)(F)F)nn(CCNC(=O)NCc2cccs2)c1=O.
What is the InChIKey of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is ABTWRWSEVDZJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-19-9(12(13,14)15)18-20(11(19)22)5-4-16-10(21)17-7-8-3-2-6-23-8/h2-3,6H,4-5,7H2,1H3,(H2,16,17,21).
What are the key properties of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea?
1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 349.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 71793291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).