2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine

C17H16F2N4 — CID 90322805

IUPAC2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccccc1-n1cnnc1C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2N4/c1-11-4-2-3-5-16(11)23-10-21-22-17(23)15(20)8-12-6-13(18)9-14(19)7-12/h2-7,9-10,15H,8,20H2,1H3
InChIKeyVZSMYDFLKZRXML-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.10
Rot. Bonds4

About 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine

2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 90322805) has the molecular formula C17H16F2N4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID90322805
Molecular FormulaC17H16F2N4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccccc1-n1cnnc1C(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2N4/c1-11-4-2-3-5-16(11)23-10-21-22-17(23)15(20)8-12-6-13(18)9-14(19)7-12/h2-7,9-10,15H,8,20H2,1H3
InChIKeyVZSMYDFLKZRXML-UHFFFAOYSA-N
XLogP3.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine (CID 90322805) is 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine is Cc1ccccc1-n1cnnc1C(N)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is VZSMYDFLKZRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4/c1-11-4-2-3-5-16(11)23-10-21-22-17(23)15(20)8-12-6-13(18)9-14(19)7-12/h2-7,9-10,15H,8,20H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine?
2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 314.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 90322805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).