2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C17H16F3N5 — CID 135372551

IUPAC2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESNCCn1cnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-22-11-25(24-16)10-9-21/h1-8,11,23H,9-10,21H2
InChIKeyBJQDEOHKWNSOPC-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 135372551) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID135372551
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESNCCn1cnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-22-11-25(24-16)10-9-21/h1-8,11,23H,9-10,21H2
InChIKeyBJQDEOHKWNSOPC-UHFFFAOYSA-N
XLogP3.67
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 135372551) is 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline is NCCn1cnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is BJQDEOHKWNSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-17(19,20)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-22-11-25(24-16)10-9-21/h1-8,11,23H,9-10,21H2.
What are the key properties of 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 347.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 135372551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).