2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol

C11H12F3N3OS — CID 167913071

IUPAC2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol
SMILESCc1cc(C(F)(F)F)sc1Cn1cc(CCO)nn1
InChIInChI=1S/C11H12F3N3OS/c1-7-4-10(11(12,13)14)19-9(7)6-17-5-8(2-3-18)15-16-17/h4-5,18H,2-3,6H2,1H3
InChIKeyNKISLGVUQLQUAV-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.25
Rot. Bonds4

About 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol

2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol (PubChem CID 167913071) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol
PubChem CID167913071
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol
SMILESCc1cc(C(F)(F)F)sc1Cn1cc(CCO)nn1
InChIInChI=1S/C11H12F3N3OS/c1-7-4-10(11(12,13)14)19-9(7)6-17-5-8(2-3-18)15-16-17/h4-5,18H,2-3,6H2,1H3
InChIKeyNKISLGVUQLQUAV-UHFFFAOYSA-N
XLogP2.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol (CID 167913071) is 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol is Cc1cc(C(F)(F)F)sc1Cn1cc(CCO)nn1.
What is the InChIKey of 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol?
The InChIKey is NKISLGVUQLQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-7-4-10(11(12,13)14)19-9(7)6-17-5-8(2-3-18)15-16-17/h4-5,18H,2-3,6H2,1H3.
What are the key properties of 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol?
2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol has a molecular weight of 291.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 167913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).