(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

C17H9ClF3N5O — CID 27109419

IUPAC(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#C[C@H](C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF3N5O/c18-12-5-7-13(8-6-12)26-16(23-24-25-26)14(9-22)15(27)10-1-3-11(4-2-10)17(19,20)21/h1-8,14H/t14-/m1/s1
InChIKeyYASCGPMERQVYEQ-CQSZACIVSA-N
MW391.74 g/mol
LogP3.82
Rot. Bonds4

About (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 27109419) has the molecular formula C17H9ClF3N5O and a molecular weight of 391.74 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID27109419
Molecular FormulaC17H9ClF3N5O
Molecular Weight391.74 g/mol
Exact Mass391.04
IUPAC Name(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#C[C@H](C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF3N5O/c18-12-5-7-13(8-6-12)26-16(23-24-25-26)14(9-22)15(27)10-1-3-11(4-2-10)17(19,20)21/h1-8,14H/t14-/m1/s1
InChIKeyYASCGPMERQVYEQ-CQSZACIVSA-N
XLogP3.82
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (CID 27109419) is (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is N#C[C@H](C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is YASCGPMERQVYEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H9ClF3N5O/c18-12-5-7-13(8-6-12)26-16(23-24-25-26)14(9-22)15(27)10-1-3-11(4-2-10)17(19,20)21/h1-8,14H/t14-/m1/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 391.74 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 27109419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).