4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile

C12H11F2N5O — CID 138552569

IUPAC4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc([C@H](N)CO)cc1-c1ncnn1C(F)F
InChIInChI=1S/C12H11F2N5O/c13-12(14)19-11(17-6-18-19)9-3-7(10(16)5-20)1-2-8(9)4-15/h1-3,6,10,12,20H,5,16H2/t10-/m1/s1
InChIKeyPANMBLSQVXRXNF-SNVBAGLBSA-N
MW279.25 g/mol
LogP1.20
Rot. Bonds4

About 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile

4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 138552569) has the molecular formula C12H11F2N5O and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID138552569
Molecular FormulaC12H11F2N5O
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc([C@H](N)CO)cc1-c1ncnn1C(F)F
InChIInChI=1S/C12H11F2N5O/c13-12(14)19-11(17-6-18-19)9-3-7(10(16)5-20)1-2-8(9)4-15/h1-3,6,10,12,20H,5,16H2/t10-/m1/s1
InChIKeyPANMBLSQVXRXNF-SNVBAGLBSA-N
XLogP1.20
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 138544928
CID 138544928
CID 138544939
CID 138544939
CID 138544940
CID 138544940
CID 138544945
CID 138544945
CID 138544987
CID 138544987
CID 138545003
CID 138545003
CID 138545150
CID 138545150
CID 138545290
CID 138545290
CID 138545293
CID 138545293
CID 138733172
CID 138733172
CID 139305854
CID 139305854
CID 151331041
CID 151331041

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile (CID 138552569) is 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile is N#Cc1ccc([C@H](N)CO)cc1-c1ncnn1C(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is PANMBLSQVXRXNF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11F2N5O/c13-12(14)19-11(17-6-18-19)9-3-7(10(16)5-20)1-2-8(9)4-15/h1-3,6,10,12,20H,5,16H2/t10-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 279.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-hydroxyethyl]-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 138552569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).