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

C12H11F2N5O — CID 138544940

IUPAC4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C(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
InChIKeyPANMBLSQVXRXNF-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.20
Rot. Bonds4

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

4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 138544940) has the molecular formula C12H11F2N5O and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID138544940
Molecular FormulaC12H11F2N5O
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C(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
InChIKeyPANMBLSQVXRXNF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile (CID 138544940) is 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile is N#Cc1ccc(C(N)CO)cc1-c1ncnn1C(F)F.
What is the InChIKey of 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is PANMBLSQVXRXNF-UHFFFAOYSA-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.
What are the key properties of 4-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile?
4-(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-(1-amino-2-hydroxyethyl)-2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 138544940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).