4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

C17H13ClF3N5O — CID 25057930

IUPAC4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(Cl)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O/c1-2-16(27,17(19,20)21)15-9-26(25-24-15)8-10-3-4-12-13(18)6-11(7-22)23-14(12)5-10/h3-6,9,27H,2,8H2,1H3/t16-/m0/s1
InChIKeySQFUTMRGDYMHHZ-INIZCTEOSA-N
MW395.77 g/mol
LogP3.56
Rot. Bonds4

About 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (PubChem CID 25057930) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
PubChem CID25057930
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(Cl)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C17H13ClF3N5O/c1-2-16(27,17(19,20)21)15-9-26(25-24-15)8-10-3-4-12-13(18)6-11(7-22)23-14(12)5-10/h3-6,9,27H,2,8H2,1H3/t16-/m0/s1
InChIKeySQFUTMRGDYMHHZ-INIZCTEOSA-N
XLogP3.56
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The IUPAC name of 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (CID 25057930) is 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The canonical SMILES for 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is CC[C@](O)(c1cn(Cc2ccc3c(Cl)cc(C#N)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The InChIKey is SQFUTMRGDYMHHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-2-16(27,17(19,20)21)15-9-26(25-24-15)8-10-3-4-12-13(18)6-11(7-22)23-14(12)5-10/h3-6,9,27H,2,8H2,1H3/t16-/m0/s1.
What are the key properties of 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile has a molecular weight of 395.77 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is sourced from PubChem (CID 25057930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).