[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol

C12H14F3N3OS — CID 130321114

IUPAC[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
SMILESCCCCc1cc(C(F)(F)F)sc1-n1cc(CO)nn1
InChIInChI=1S/C12H14F3N3OS/c1-2-3-4-8-5-10(12(13,14)15)20-11(8)18-6-9(7-19)16-17-18/h5-6,19H,2-4,7H2,1H3
InChIKeyRBWQTFGDVXYTDO-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.18
Rot. Bonds5

About [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol

[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol (PubChem CID 130321114) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
PubChem CID130321114
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol
SMILESCCCCc1cc(C(F)(F)F)sc1-n1cc(CO)nn1
InChIInChI=1S/C12H14F3N3OS/c1-2-3-4-8-5-10(12(13,14)15)20-11(8)18-6-9(7-19)16-17-18/h5-6,19H,2-4,7H2,1H3
InChIKeyRBWQTFGDVXYTDO-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol (CID 130321114) is [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol is CCCCc1cc(C(F)(F)F)sc1-n1cc(CO)nn1.
What is the InChIKey of [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
The InChIKey is RBWQTFGDVXYTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-3-4-8-5-10(12(13,14)15)20-11(8)18-6-9(7-19)16-17-18/h5-6,19H,2-4,7H2,1H3.
What are the key properties of [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol?
[1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol has a molecular weight of 305.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-butyl-5-(trifluoromethyl)thiophen-2-yl]triazol-4-yl]methanol is sourced from PubChem (CID 130321114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).