2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate

C10H9F3N4O2S — CID 122275901

IUPAC2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate
SMILESO=C(NCc1cn(-c2ccsc2)nn1)OCC(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)6-19-9(18)14-3-7-4-17(16-15-7)8-1-2-20-5-8/h1-2,4-5H,3,6H2,(H,14,18)
InChIKeyYRFXCZYWICMKPF-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.12
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate (PubChem CID 122275901) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate
PubChem CID122275901
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate
SMILESO=C(NCc1cn(-c2ccsc2)nn1)OCC(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)6-19-9(18)14-3-7-4-17(16-15-7)8-1-2-20-5-8/h1-2,4-5H,3,6H2,(H,14,18)
InChIKeyYRFXCZYWICMKPF-UHFFFAOYSA-N
XLogP2.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(tetrahydro-2H-pyran-4-yl)-3-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)urea
CID 122245976
3,3,3-trifluoro-N-{[1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl]methyl}propane-1-sulfonamide
CID 122276098
2,2-dimethyl-N-{[1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl]methyl}propanamide
CID 122162190
N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275649
N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)propionamide
CID 122275650
N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pent-4-enamide
CID 122275653
2-ethoxy-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275655
2-methoxy-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275725
N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)butyramide
CID 122275766
2-(cyclopentylthio)-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275808
N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)isobutyramide
CID 122275827
2-acetamido-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275858

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate (CID 122275901) is 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate is O=C(NCc1cn(-c2ccsc2)nn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate?
The InChIKey is YRFXCZYWICMKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c11-10(12,13)6-19-9(18)14-3-7-4-17(16-15-7)8-1-2-20-5-8/h1-2,4-5H,3,6H2,(H,14,18).
What are the key properties of 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate has a molecular weight of 306.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(1-thiophen-3-yltriazol-4-yl)methyl]carbamate is sourced from PubChem (CID 122275901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).