3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate

C16H12ClF3N3O3S- — CID 154214552

IUPAC3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCC(O)(c1cn(Cc2ccc3c(Cl)c(C(=O)[O-])sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3S/c1-2-15(26,16(18,19)20)11-7-23(22-21-11)6-8-3-4-9-10(5-8)27-13(12(9)17)14(24)25/h3-5,7,26H,2,6H2,1H3,(H,24,25)/p-1
InChIKeyDORFCVNPIIKOPH-UHFFFAOYSA-M
MW418.80 g/mol
LogP2.72
Rot. Bonds5

About 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate

3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 154214552) has the molecular formula C16H12ClF3N3O3S- and a molecular weight of 418.80 g/mol. Its IUPAC name is 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID154214552
Molecular FormulaC16H12ClF3N3O3S-
Molecular Weight418.80 g/mol
Exact Mass418.02
IUPAC Name3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCC(O)(c1cn(Cc2ccc3c(Cl)c(C(=O)[O-])sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3S/c1-2-15(26,16(18,19)20)11-7-23(22-21-11)6-8-3-4-9-10(5-8)27-13(12(9)17)14(24)25/h3-5,7,26H,2,6H2,1H3,(H,24,25)/p-1
InChIKeyDORFCVNPIIKOPH-UHFFFAOYSA-M
XLogP2.72
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
CID 53377798
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404720
3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
CID 67419410
3-chloro-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
CID 67036549
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
1,1,1-trifluoro-2-[1-[(4-phenylquinolin-7-yl)methyl]triazol-4-yl]butan-2-ol
CID 141217153
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 141339724
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790511
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
CID 123878096
2-[1-[[2-(dimethylamino)-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 24872829
4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 67241683

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate (CID 154214552) is 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate is CCC(O)(c1cn(Cc2ccc3c(Cl)c(C(=O)[O-])sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is DORFCVNPIIKOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClF3N3O3S/c1-2-15(26,16(18,19)20)11-7-23(22-21-11)6-8-3-4-9-10(5-8)27-13(12(9)17)14(24)25/h3-5,7,26H,2,6H2,1H3,(H,24,25)/p-1.
What are the key properties of 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 418.80 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 154214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).