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

C19H19F3N4OS — CID 53362090

IUPAC3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H19F3N4OS/c1-4-18(27,19(20,21)22)16-10-26(25-24-16)9-12-5-6-13-14(7-12)28-15(8-23)17(13)11(2)3/h5-7,10-11,27H,4,9H2,1-3H3
InChIKeyMVJQIGAVXQNSDD-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.70
Rot. Bonds5

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

3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile (PubChem CID 53362090) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
PubChem CID53362090
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H19F3N4OS/c1-4-18(27,19(20,21)22)16-10-26(25-24-16)9-12-5-6-13-14(7-12)28-15(8-23)17(13)11(2)3/h5-7,10-11,27H,4,9H2,1-3H3
InChIKeyMVJQIGAVXQNSDD-UHFFFAOYSA-N
XLogP4.70
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile (CID 53362090) is 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile is CCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C#N)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The InChIKey is MVJQIGAVXQNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-4-18(27,19(20,21)22)16-10-26(25-24-16)9-12-5-6-13-14(7-12)28-15(8-23)17(13)11(2)3/h5-7,10-11,27H,4,9H2,1-3H3.
What are the key properties of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 53362090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).